3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one

C21H34O5 — CID 139583104

IUPAC3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESCC(CO)CCCC(C)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O
InChIInChI=1S/C21H34O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3
InChIKeyPCLCDPVEEFVAAQ-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.04
Rot. Bonds8

About 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one

3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (PubChem CID 139583104) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
PubChem CID139583104
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESCC(CO)CCCC(C)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O
InChIInChI=1S/C21H34O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3
InChIKeyPCLCDPVEEFVAAQ-UHFFFAOYSA-N
XLogP3.04
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The IUPAC name of 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (CID 139583104) is 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is CC(CO)CCCC(C)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O.
What is the InChIKey of 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The InChIKey is PCLCDPVEEFVAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3.
What are the key properties of 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one has a molecular weight of 366.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 139583104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).