(6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one

C15H24O3 — CID 11673265

IUPAC(6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC1
InChIInChI=1S/C15H24O3/c1-11-6-7-12(13(16)10-11)15(4,18)9-5-8-14(2,3)17/h5,8,10,12,17-18H,6-7,9H2,1-4H3/b8-5+/t12-,15+/m1/s1
InChIKeyKUSAHPFPYBFRTK-ITPJJHHZSA-N
MW252.35 g/mol
LogP2.38
Rot. Bonds4

About (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one

(6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 11673265) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID11673265
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC1
InChIInChI=1S/C15H24O3/c1-11-6-7-12(13(16)10-11)15(4,18)9-5-8-14(2,3)17/h5,8,10,12,17-18H,6-7,9H2,1-4H3/b8-5+/t12-,15+/m1/s1
InChIKeyKUSAHPFPYBFRTK-ITPJJHHZSA-N
XLogP2.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one (CID 11673265) is (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one is CC1=CC(=O)[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC1.
What is the InChIKey of (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is KUSAHPFPYBFRTK-ITPJJHHZSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-6-7-12(13(16)10-11)15(4,18)9-5-8-14(2,3)17/h5,8,10,12,17-18H,6-7,9H2,1-4H3/b8-5+/t12-,15+/m1/s1.
What are the key properties of (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one?
(6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11673265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).