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

C15H24O3 — CID 170988909

IUPAC(5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)C(=O)[C@H]1O
InChIInChI=1S/C15H24O3/c1-10(2)6-5-9-15(4,18)12-8-7-11(3)13(16)14(12)17/h6-7,12,14,17-18H,5,8-9H2,1-4H3/t12-,14+,15-/m1/s1
InChIKeyRHXWMEGUADTGSQ-VHDGCEQUSA-N
MW252.35 g/mol
LogP2.38
Rot. Bonds4

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

(5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 170988909) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID170988909
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)C(=O)[C@H]1O
InChIInChI=1S/C15H24O3/c1-10(2)6-5-9-15(4,18)12-8-7-11(3)13(16)14(12)17/h6-7,12,14,17-18H,5,8-9H2,1-4H3/t12-,14+,15-/m1/s1
InChIKeyRHXWMEGUADTGSQ-VHDGCEQUSA-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 (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one (CID 170988909) is (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one is CC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)C(=O)[C@H]1O.
What is the InChIKey of (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is RHXWMEGUADTGSQ-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)6-5-9-15(4,18)12-8-7-11(3)13(16)14(12)17/h6-7,12,14,17-18H,5,8-9H2,1-4H3/t12-,14+,15-/m1/s1.
What are the key properties of (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one?
(5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-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 (5R,6S)-6-hydroxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 170988909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).