(6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one

C15H20O3 — CID 58913834

IUPAC(6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(O)C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C
InChIInChI=1S/C15H20O3/c1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h6,12,16,18H,1,9H2,2-5H3/t12-,15?/m0/s1
InChIKeyRNLWMBFNWZCOAM-SFVWDYPZSA-N
MW248.32 g/mol
LogP1.60
Rot. Bonds1

About (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one

(6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 58913834) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID58913834
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(O)C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C
InChIInChI=1S/C15H20O3/c1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h6,12,16,18H,1,9H2,2-5H3/t12-,15?/m0/s1
InChIKeyRNLWMBFNWZCOAM-SFVWDYPZSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 58913834) is (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one is C=CC(C)(O)C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C.
What is the InChIKey of (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is RNLWMBFNWZCOAM-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H20O3/c1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h6,12,16,18H,1,9H2,2-5H3/t12-,15?/m0/s1.
What are the key properties of (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one?
(6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 248.32 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58913834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).