5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C18H28O3 — CID 57082521

IUPAC5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)(C)C(O)C=CC1C(O)CC2CC(=O)CC21
InChIInChI=1S/C18H28O3/c1-4-5-8-18(2,3)17(21)7-6-14-15-11-13(19)9-12(15)10-16(14)20/h4,6-7,12,14-17,20-21H,1,5,8-11H2,2-3H3
InChIKeyOMSVCXXOOWAJPF-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.87
Rot. Bonds6

About 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 57082521) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID57082521
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)(C)C(O)C=CC1C(O)CC2CC(=O)CC21
InChIInChI=1S/C18H28O3/c1-4-5-8-18(2,3)17(21)7-6-14-15-11-13(19)9-12(15)10-16(14)20/h4,6-7,12,14-17,20-21H,1,5,8-11H2,2-3H3
InChIKeyOMSVCXXOOWAJPF-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ciprostene
CID 6438980
(1S,2S,3aS,9E,12Z)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
CID 16091540
Phomalairdenone A
CID 100996461
Ganosinensine
CID 139585996
Phomalairdenone B
CID 139587889
(1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
CID 162989806
5-[5-Hydroxy-4-(3-hydroxyoct-1-enyl)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
CID 133773
7-Oxo-cyclopentyl-prostaglandin I2
CID 6444137
5-[(3aS,4R,5R,6aS)-4-[(E)-4,4-dimethyloct-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pentanoic acid
CID 129652063
5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pentanoic acid
CID 44328270
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70430059
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586481

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 57082521) is 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CCCC(C)(C)C(O)C=CC1C(O)CC2CC(=O)CC21.
What is the InChIKey of 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is OMSVCXXOOWAJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-5-8-18(2,3)17(21)7-6-14-15-11-13(19)9-12(15)10-16(14)20/h4,6-7,12,14-17,20-21H,1,5,8-11H2,2-3H3.
What are the key properties of 5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 292.42 g/mol, XLogP of 2.87, 6 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-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 57082521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).