(2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one

C15H24O3 — CID 5279293

IUPAC(2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one
SMILESC=C(C/C=C/C(C)(C)O)[C@H]1CC(=O)[C@H](C)[C@H]1CO
InChIInChI=1S/C15H24O3/c1-10(6-5-7-15(3,4)18)12-8-14(17)11(2)13(12)9-16/h5,7,11-13,16,18H,1,6,8-9H2,2-4H3/b7-5+/t11-,12-,13-/m1/s1
InChIKeyDEBVTYMFDLFRGC-AIIKUZRDSA-N
MW252.35 g/mol
LogP2.09
Rot. Bonds5

About (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one

(2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one (PubChem CID 5279293) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one
PubChem CID5279293
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one
SMILESC=C(C/C=C/C(C)(C)O)[C@H]1CC(=O)[C@H](C)[C@H]1CO
InChIInChI=1S/C15H24O3/c1-10(6-5-7-15(3,4)18)12-8-14(17)11(2)13(12)9-16/h5,7,11-13,16,18H,1,6,8-9H2,2-4H3/b7-5+/t11-,12-,13-/m1/s1
InChIKeyDEBVTYMFDLFRGC-AIIKUZRDSA-N
XLogP2.09
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 ≤ 52.09
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 (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one?
The IUPAC name of (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one (CID 5279293) is (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one.
What is the SMILES notation for (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one?
The canonical SMILES for (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one is C=C(C/C=C/C(C)(C)O)[C@H]1CC(=O)[C@H](C)[C@H]1CO.
What is the InChIKey of (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one?
The InChIKey is DEBVTYMFDLFRGC-AIIKUZRDSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(6-5-7-15(3,4)18)12-8-14(17)11(2)13(12)9-16/h5,7,11-13,16,18H,1,6,8-9H2,2-4H3/b7-5+/t11-,12-,13-/m1/s1.
What are the key properties of (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one?
(2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-(hydroxymethyl)-4-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 5279293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).