[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

C15H26O2 — CID 738473

IUPAC[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCCC[C@@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@@H]2C
InChIInChI=1S/C15H26O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h7,11-14,16H,5-6,8-9H2,1-4H3/t11-,12+,13+,14+,15-/m1/s1
InChIKeyBCAUUCDDNVFSTF-CAEXGNQWSA-N
MW238.37 g/mol
LogP3.01
Rot. Bonds3

About [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 738473) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID738473
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCCC[C@@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@@H]2C
InChIInChI=1S/C15H26O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h7,11-14,16H,5-6,8-9H2,1-4H3/t11-,12+,13+,14+,15-/m1/s1
InChIKeyBCAUUCDDNVFSTF-CAEXGNQWSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

(6,8,9-Trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-enyl)methan-1-ol
CID 3110827
Methanol, [6,8,9-trimethyl-4-(1-propenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]-
CID 5335376
Cambridge id 5611363
CID 2855385
(6,8,9-Trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
CID 3110828
[6,8,9-Trimethyl-4-(1-methylethylidene)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 3115156
4-Fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol
CID 68792071
1-(2,8,8-Trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-ol
CID 71439484
(4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol
CID 134906146
9-(Methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-ol
CID 138966378
(4-Hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
CID 2855245
2-((1S,2R,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)-2-methylpropan-1-ol
CID 16395374
beta-Bisabolol oxide
CID 91751118

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 738473) is [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is CCC[C@@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@@H]2C.
What is the InChIKey of [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is BCAUUCDDNVFSTF-CAEXGNQWSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h7,11-14,16H,5-6,8-9H2,1-4H3/t11-,12+,13+,14+,15-/m1/s1.
What are the key properties of [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 238.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 738473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).