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Molecule
(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
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Basic Information
- CAS Registry Number
- 19870-74-7
- Molecular Formula
- C16H28O
- Molecular Mass
- 236.40 g/mol
Identifiers
CAS Registry Number
19870-74-7
SMILES
CO[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChI Key
HRGPYCVTDOECMG-WALBABNVSA-N
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
Names and Synonyms
- (3R,3As,6S,7R,8As)-Octahydro-6-Methoxy-3,6,8,8-Tetramethyl-1H-3A,7-Methanoazulene Systematic Name
- 1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, (3R,3aS,6S,7R,8aS)- Synonym
- Cedrane, 8-methoxy- Synonym
- 1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, [3R-(3α,3aβ,6β,7β,8aα)]- Synonym
- (3R,3aS,6S,7R,8aS)-Octahydro-6-methoxy-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.40 g/mol | CAS Common Chemistry |
| 236.39899999999997 g/mol | RDKit | |
| 236.399 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 |
| 4.2639 | RDKit | |
| Molar Refractivity | 70.85700000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 236.214015516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 236.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H28O.
