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

C18H32O2 — CID 6575134

IUPAC[(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCCCCCC[C@@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@@H]1[C@@H]2C
InChIInChI=1S/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyAUOVKGKQXRJJTJ-ICUGJSFKSA-N
MW280.45 g/mol
LogP4.18
Rot. Bonds6

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

[(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 6575134) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID6575134
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCCCCCC[C@@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@@H]1[C@@H]2C
InChIInChI=1S/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyAUOVKGKQXRJJTJ-ICUGJSFKSA-N
XLogP4.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
CID 4518414
[(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 7075403
[(1R,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 124867458
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 98656621
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 50897958
[4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 178090378
(4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-butylcarbamate
CID 3707716
[(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
CID 25421607
(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol
CID 155439167
6-(3-decyl-1,4-dioxan-2-yl)hexan-1-ol
CID 67872617
5-hexyl-4-methyloxolan-2-ol
CID 14120381
(3S)-2-hexyl-3-methyloxirane
CID 22212703

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 6575134) is [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is CCCCCC[C@@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@@H]1[C@@H]2C.
What is the InChIKey of [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is AUOVKGKQXRJJTJ-ICUGJSFKSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3/t14-,15+,16+,17-,18+/m1/s1.
What are the key properties of [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 280.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 6575134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).