6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol

C16H28O2 — CID 91510295

IUPAC6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
SMILESCCCCC[C@H](O)C=CC12CCCC1CC(O)C2
InChIInChI=1S/C16H28O2/c1-2-3-4-7-14(17)8-10-16-9-5-6-13(16)11-15(18)12-16/h8,10,13-15,17-18H,2-7,9,11-12H2,1H3/t13?,14-,15?,16?/m0/s1
InChIKeyNLUSTVZHTODJNT-KXVRIMHRSA-N
MW252.40 g/mol
LogP3.42
Rot. Bonds6

About 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol

6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol (PubChem CID 91510295) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
PubChem CID91510295
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
SMILESCCCCC[C@H](O)C=CC12CCCC1CC(O)C2
InChIInChI=1S/C16H28O2/c1-2-3-4-7-14(17)8-10-16-9-5-6-13(16)11-15(18)12-16/h8,10,13-15,17-18H,2-7,9,11-12H2,1H3/t13?,14-,15?,16?/m0/s1
InChIKeyNLUSTVZHTODJNT-KXVRIMHRSA-N
XLogP3.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol with MolForge

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Related Compounds

6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol
CID 141034308
trans-(1R,2R)-2-(6-hydroxyhexyl)-2-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-ol
CID 70620028
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
CID 101014594
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
CID 101014577
2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate
CID 172675778
2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
CID 101014583
octadec-3-en-5-ol
CID 144649733
(E)-non-2-ene-1,4-diol
CID 14106146
(E,4R)-non-2-ene-1,4-diol
CID 11030095
4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57176099
4-[(1R,3S)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57003370
2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
CID 91931210

Frequently Asked Questions

What is the IUPAC name of 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol?
The IUPAC name of 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol (CID 91510295) is 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol is CCCCC[C@H](O)C=CC12CCCC1CC(O)C2.
What is the InChIKey of 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol?
The InChIKey is NLUSTVZHTODJNT-KXVRIMHRSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-3-4-7-14(17)8-10-16-9-5-6-13(16)11-15(18)12-16/h8,10,13-15,17-18H,2-7,9,11-12H2,1H3/t13?,14-,15?,16?/m0/s1.
What are the key properties of 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol?
6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol has a molecular weight of 252.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 91510295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).