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

C21H32O5 — CID 23983649

IUPAC3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESC/C(=C\CCC(C)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O)CO
InChIInChI=1S/C21H32O5/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/h5,9,14,17,19,22,24-26H,4,6-8,10-12H2,1-3H3/b13-5+
InChIKeyXBVHZBUTYNALBK-WLRTZDKTSA-N
MW364.48 g/mol
LogP2.96
Rot. Bonds7

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

3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (PubChem CID 23983649) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
PubChem CID23983649
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESC/C(=C\CCC(C)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O)CO
InChIInChI=1S/C21H32O5/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/h5,9,14,17,19,22,24-26H,4,6-8,10-12H2,1-3H3/b13-5+
InChIKeyXBVHZBUTYNALBK-WLRTZDKTSA-N
XLogP2.96
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-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-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (CID 23983649) is 3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-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-[(E)-7-hydroxy-6-methylhept-5-en-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-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is C/C(=C\CCC(C)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O)CO.
What is the InChIKey of 3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The InChIKey is XBVHZBUTYNALBK-WLRTZDKTSA-N. The full InChI is InChI=1S/C21H32O5/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/h5,9,14,17,19,22,24-26H,4,6-8,10-12H2,1-3H3/b13-5+.
What are the key properties of 3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
3,4-dihydroxy-2-[[5-hydroxy-2-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one has a molecular weight of 364.48 g/mol, XLogP of 2.96, 7 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-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 23983649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).