(1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol

C8H12O2 — CID 12591215

IUPAC(1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol
SMILESO[C@H]1CC[C@H]2C=CC[C@@H]1O2
InChIInChI=1S/C8H12O2/c9-7-5-4-6-2-1-3-8(7)10-6/h1-2,6-9H,3-5H2/t6-,7+,8+/m1/s1
InChIKeyGVFZEYUGMDHNHE-CSMHCCOUSA-N
MW140.18 g/mol
LogP0.85
Rot. Bonds

About (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol

(1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol (PubChem CID 12591215) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol
PubChem CID12591215
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol
SMILESO[C@H]1CC[C@H]2C=CC[C@@H]1O2
InChIInChI=1S/C8H12O2/c9-7-5-4-6-2-1-3-8(7)10-6/h1-2,6-9H,3-5H2/t6-,7+,8+/m1/s1
InChIKeyGVFZEYUGMDHNHE-CSMHCCOUSA-N
XLogP0.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,5R)-9-oxabicyclo[3.3.1]non-6-en-2-ol
CID 11263529
(1S,2R,5R,6R)-9-oxabicyclo[4.2.1]nonane-2,5-diol
CID 93481856
(1R,5R)-9-oxabicyclo[3.3.1]nona-2,6-diene
CID 11434937
(4S)-7-oxabicyclo[2.2.1]hept-2-ene
CID 149332288
(1S,2R,5E,9Z,12R)-13-oxabicyclo[10.1.0]trideca-5,9-dien-2-ol
CID 102330516
(1S,2R,5R,6R)-7-oxabicyclo[4.1.0]heptane-2,5-diol
CID 11829468
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14492178
9-oxabicyclo[6.1.0]non-3-ene
CID 548984
5-methylcyclopent-2-en-1-ol
CID 23103323
(3Z)-10-oxabicyclo[7.1.0]dec-3-ene
CID 12742771
(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 10996994
(1R,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 98116091

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol?
The IUPAC name of (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol (CID 12591215) is (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol.
What is the SMILES notation for (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol?
The canonical SMILES for (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol is O[C@H]1CC[C@H]2C=CC[C@@H]1O2.
What is the InChIKey of (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol?
The InChIKey is GVFZEYUGMDHNHE-CSMHCCOUSA-N. The full InChI is InChI=1S/C8H12O2/c9-7-5-4-6-2-1-3-8(7)10-6/h1-2,6-9H,3-5H2/t6-,7+,8+/m1/s1.
What are the key properties of (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol?
(1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol has a molecular weight of 140.18 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-9-oxabicyclo[3.3.1]non-6-en-2-ol is sourced from PubChem (CID 12591215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).