5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C17H24O3 — CID 76667092

IUPAC5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CCC(C)C(O)C=CC1C(O)CC2CC(=O)CC21
InChIInChI=1S/C17H24O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h6-7,11-12,14-17,19-20H,5,8-10H2,1-2H3
InChIKeyXWINTIYZNFKOSA-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.93
Rot. Bonds4

About 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 76667092) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID76667092
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CCC(C)C(O)C=CC1C(O)CC2CC(=O)CC21
InChIInChI=1S/C17H24O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h6-7,11-12,14-17,19-20H,5,8-10H2,1-2H3
InChIKeyXWINTIYZNFKOSA-UHFFFAOYSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604
5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57114894
tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 101383700
[(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid
CID 11475322
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586483
(1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 91116754
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
CID 91125764
2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid
CID 70355756
(5Z)-5-[(3aR,4S,5S,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 99940742
(5Z)-5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 129460219
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 90768168

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 76667092) is 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC#CCC(C)C(O)C=CC1C(O)CC2CC(=O)CC21.
What is the InChIKey of 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is XWINTIYZNFKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h6-7,11-12,14-17,19-20H,5,8-10H2,1-2H3.
What are the key properties of 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 276.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 76667092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).