(4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one

C23H40O4 — CID 122184836

IUPAC(4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(27)21(25)18-17-20(24)22(23)26/h9-10,17-18,20,22,24,26-27H,2-8,11-16,19H2,1H3/b10-9-/t20-,22+,23-/m0/s1
InChIKeyIYXBTKNDTJJVGH-XKHAUXSQSA-N
MW380.57 g/mol
LogP4.62
Rot. Bonds15

About (4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one

(4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one (PubChem CID 122184836) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
PubChem CID122184836
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(27)21(25)18-17-20(24)22(23)26/h9-10,17-18,20,22,24,26-27H,2-8,11-16,19H2,1H3/b10-9-/t20-,22+,23-/m0/s1
InChIKeyIYXBTKNDTJJVGH-XKHAUXSQSA-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,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one (CID 122184836) is (4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one is CCCCCCCC/C=C\CCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one?
The InChIKey is IYXBTKNDTJJVGH-XKHAUXSQSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(27)21(25)18-17-20(24)22(23)26/h9-10,17-18,20,22,24,26-27H,2-8,11-16,19H2,1H3/b10-9-/t20-,22+,23-/m0/s1.
What are the key properties of (4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one?
(4S,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-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,5R,6R)-6-[(Z)-heptadec-8-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122184836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).