(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one

C25H44O4 — CID 122184837

IUPAC(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(29)23(27)20-19-22(26)24(25)28/h9-10,19-20,22,24,26,28-29H,2-8,11-18,21H2,1H3/b10-9-/t22-,24+,25-/m0/s1
InChIKeyWSLKVXXQIATOBK-OKXJYCGPSA-N
MW408.62 g/mol
LogP5.40
Rot. Bonds17

About (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one

(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one (PubChem CID 122184837) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one
PubChem CID122184837
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(29)23(27)20-19-22(26)24(25)28/h9-10,19-20,22,24,26,28-29H,2-8,11-18,21H2,1H3/b10-9-/t22-,24+,25-/m0/s1
InChIKeyWSLKVXXQIATOBK-OKXJYCGPSA-N
XLogP5.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 55.40
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)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one (CID 122184837) is (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one is CCCCCCCC/C=C\CCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one?
The InChIKey is WSLKVXXQIATOBK-OKXJYCGPSA-N. The full InChI is InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(29)23(27)20-19-22(26)24(25)28/h9-10,19-20,22,24,26,28-29H,2-8,11-18,21H2,1H3/b10-9-/t22-,24+,25-/m0/s1.
What are the key properties of (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one?
(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one has a molecular weight of 408.62 g/mol, XLogP of 5.40, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 122184837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).