Back to Search
Molecule
Benzeneacetic Acid, Α-(Hydroxymethyl)-, (Αs)-, (3-Endo)-8-Methyl-8-Azabicyclo[3.2.1]Oct-3-Yl Ester, Sulfate, Hydrate (2:1:2)
CAS: 6835-16-1 · C17H27NO8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6835-16-1
- Molecular Formula
- C17H27NO8S
- Molecular Mass
- 405.47 g/mol
Identifiers
CAS Registry Number
6835-16-1
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.O.O=S(=O)(O)O
InChI Key
PVGPXGKNDGTPTD-GANFQJSASA-N
InChI
InChI=1S/C17H23NO3.H2O4S.H2O/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t13-,14+,15+,16-;;/m1../s1
Names and Synonyms
- Benzeneacetic Acid, Α-(Hydroxymethyl)-, (Αs)-, (3-Endo)-8-Methyl-8-Azabicyclo[3.2.1]Oct-3-Yl Ester, Sulfate, Hydrate (2:1:2) Systematic Name
- Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2) Synonym
- 1αH-Tropan-3α-ol, (-)-tropate (ester), sulfate (2:1), dihydrate Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt), dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.47 g/mol | CAS Common Chemistry |
| 405.46900000000016 g/mol | RDKit | |
| 405.469 g/mol | RDKit | |
| 405.462 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO.O=S(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO3.H2O4S.H2O/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t13-,14+,15+,16-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PVGPXGKNDGTPTD-GANFQJSASA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 155.86999999999998 Ų | RDKit |
| 155.87 Ų | RDKit | |
| 165.37 Ų | chempirical lib | |
| LogP | 0.45339999999999986 | RDKit |
| 0.4534 | RDKit | |
| Molar Refractivity | 97.74700000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 405.14573782399987 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 405.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H27NO8S.
