(4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one

C23H40O4 — CID 163027300

IUPAC(4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one
SMILESCCCCCC/C=C\CCCCCCC[C@H](O)C[C@@]1(O)C[C@H](O)C=CC1=O
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h7-8,16-17,20-21,24-25,27H,2-6,9-15,18-19H2,1H3/b8-7-/t20-,21+,23+/m0/s1
InChIKeyNPJCCEQGXKZBJM-GXTANTEJSA-N
MW380.57 g/mol
LogP4.62
Rot. Bonds15

About (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one

(4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one (PubChem CID 163027300) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one
PubChem CID163027300
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one
SMILESCCCCCC/C=C\CCCCCCC[C@H](O)C[C@@]1(O)C[C@H](O)C=CC1=O
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h7-8,16-17,20-21,24-25,27H,2-6,9-15,18-19H2,1H3/b8-7-/t20-,21+,23+/m0/s1
InChIKeyNPJCCEQGXKZBJM-GXTANTEJSA-N
XLogP4.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one (CID 163027300) is (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one is CCCCCC/C=C\CCCCCCC[C@H](O)C[C@@]1(O)C[C@H](O)C=CC1=O.
What is the InChIKey of (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one?
The InChIKey is NPJCCEQGXKZBJM-GXTANTEJSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h7-8,16-17,20-21,24-25,27H,2-6,9-15,18-19H2,1H3/b8-7-/t20-,21+,23+/m0/s1.
What are the key properties of (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one?
(4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one has a molecular weight of 380.57 g/mol, XLogP of 4.62, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,6-dihydroxy-6-[(Z,2S)-2-hydroxyheptadec-10-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 163027300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).