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(3R,3As,6S,7R,8As)-Octahydro-6-Methoxy-3,6,8,8-Tetramethyl-1H-3A,7-Methanoazulene
CAS: 19870-74-7 | C16H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19870-74-7
Molecular Formula:
C16H28O
Molecular Mass:
236.40 g/mol
Names and Synonyms:
(3R,3As,6S,7R,8As)-Octahydro-6-Methoxy-3,6,8,8-Tetramethyl-1H-3A,7-Methanoazulene
1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, (3R,3aS,6S,7R,8aS)-
Cedrane, 8-methoxy-
1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, [3R-(3α,3aβ,6β,7β,8aα)]-
(3R,3aS,6S,7R,8aS)-Octahydro-6-methoxy-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene
Identifiers:
SMILES:
CO[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChI:
InChI=1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12+,13-,15+,16+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.40 g/mol | CAS Common Chemistry |
| 236.39899999999997 g/mol | RDKit | |
| 236.214015516 g/mol | RDKit | |
| Canonical SMILES | O(C)C1(C)CCC23CC1C(C)(C)C3CCC2C | CAS Common Chemistry |
| InChI | InChI=1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12+,13-,15+,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HRGPYCVTDOECMG-WALBABNVSA-N | CAS Common Chemistry |
| Name | (3R,3aS,6S,7R,8aS)-Octahydro-6-methoxy-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.263900000000004 | RDKit |
| Molar Refractivity | 70.85700000000006 | RDKit |
