(6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one

C15H24O3 — CID 162910036

IUPAC(6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESC=C(C)[C@H](O)CC[C@@](C)(O)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H24O3/c1-10(2)13(16)7-8-15(4,18)12-6-5-11(3)9-14(12)17/h9,12-13,16,18H,1,5-8H2,2-4H3/t12-,13-,15-/m1/s1
InChIKeyBAZXJCXQRPPOEK-UMVBOHGHSA-N
MW252.35 g/mol
LogP2.38
Rot. Bonds5

About (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one

(6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 162910036) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID162910036
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESC=C(C)[C@H](O)CC[C@@](C)(O)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H24O3/c1-10(2)13(16)7-8-15(4,18)12-6-5-11(3)9-14(12)17/h9,12-13,16,18H,1,5-8H2,2-4H3/t12-,13-,15-/m1/s1
InChIKeyBAZXJCXQRPPOEK-UMVBOHGHSA-N
XLogP2.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one (CID 162910036) is (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one is C=C(C)[C@H](O)CC[C@@](C)(O)[C@@H]1CCC(C)=CC1=O.
What is the InChIKey of (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is BAZXJCXQRPPOEK-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)13(16)7-8-15(4,18)12-6-5-11(3)9-14(12)17/h9,12-13,16,18H,1,5-8H2,2-4H3/t12-,13-,15-/m1/s1.
What are the key properties of (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one?
(6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162910036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).