(4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one

C20H30O3 — CID 25064773

IUPAC(4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=C[C@H](O)[C@H](/C(C)=C/C=C/C(C)/C=C/CC(C)C)[C@@H](O)C1=O
InChIInChI=1S/C20H30O3/c1-13(2)8-6-9-14(3)10-7-11-15(4)18-17(21)12-16(5)19(22)20(18)23/h6-7,9-14,17-18,20-21,23H,8H2,1-5H3/b9-6+,10-7+,15-11+/t14?,17-,18-,20+/m0/s1
InChIKeyIDIPXJDNKVPXGY-GROVPGHZSA-N
MW318.46 g/mol
LogP3.59
Rot. Bonds6

About (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one

(4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one (PubChem CID 25064773) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one
PubChem CID25064773
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=C[C@H](O)[C@H](/C(C)=C/C=C/C(C)/C=C/CC(C)C)[C@@H](O)C1=O
InChIInChI=1S/C20H30O3/c1-13(2)8-6-9-14(3)10-7-11-15(4)18-17(21)12-16(5)19(22)20(18)23/h6-7,9-14,17-18,20-21,23H,8H2,1-5H3/b9-6+,10-7+,15-11+/t14?,17-,18-,20+/m0/s1
InChIKeyIDIPXJDNKVPXGY-GROVPGHZSA-N
XLogP3.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one (CID 25064773) is (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one is CC1=C[C@H](O)[C@H](/C(C)=C/C=C/C(C)/C=C/CC(C)C)[C@@H](O)C1=O.
What is the InChIKey of (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one?
The InChIKey is IDIPXJDNKVPXGY-GROVPGHZSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)8-6-9-14(3)10-7-11-15(4)18-17(21)12-16(5)19(22)20(18)23/h6-7,9-14,17-18,20-21,23H,8H2,1-5H3/b9-6+,10-7+,15-11+/t14?,17-,18-,20+/m0/s1.
What are the key properties of (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one?
(4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-5-[(2E,4E,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 25064773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).