(4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one

C16H26O4 — CID 170988364

IUPAC(4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one
SMILESCCCCCC[C@@H]1O[C@@H](C2=C[C@@H](O)CCC2=O)C[C@@H]1O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-15-14(19)10-16(20-15)12-9-11(17)7-8-13(12)18/h9,11,14-17,19H,2-8,10H2,1H3/t11-,14-,15-,16+/m0/s1
InChIKeyLOLGDEXQRRBZMU-VCOSZWKGSA-N
MW282.38 g/mol
LogP2.13
Rot. Bonds6

About (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one

(4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one (PubChem CID 170988364) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one
PubChem CID170988364
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one
SMILESCCCCCC[C@@H]1O[C@@H](C2=C[C@@H](O)CCC2=O)C[C@@H]1O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-15-14(19)10-16(20-15)12-9-11(17)7-8-13(12)18/h9,11,14-17,19H,2-8,10H2,1H3/t11-,14-,15-,16+/m0/s1
InChIKeyLOLGDEXQRRBZMU-VCOSZWKGSA-N
XLogP2.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one?
The IUPAC name of (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one (CID 170988364) is (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one?
The canonical SMILES for (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one is CCCCCC[C@@H]1O[C@@H](C2=C[C@@H](O)CCC2=O)C[C@@H]1O.
What is the InChIKey of (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one?
The InChIKey is LOLGDEXQRRBZMU-VCOSZWKGSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-15-14(19)10-16(20-15)12-9-11(17)7-8-13(12)18/h9,11,14-17,19H,2-8,10H2,1H3/t11-,14-,15-,16+/m0/s1.
What are the key properties of (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one?
(4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one has a molecular weight of 282.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2R,4S,5S)-5-hexyl-4-hydroxyoxolan-2-yl]-4-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 170988364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).