(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one

C27H48O4 — CID 122184838

IUPAC(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3/b10-9-/t24-,26+,27-/m0/s1
InChIKeyIPUMBTXUZKFJIY-HYXLNNNSSA-N
MW436.68 g/mol
LogP6.18
Rot. Bonds19

About (4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one

(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one (PubChem CID 122184838) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is (4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
PubChem CID122184838
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3/b10-9-/t24-,26+,27-/m0/s1
InChIKeyIPUMBTXUZKFJIY-HYXLNNNSSA-N
XLogP6.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 56.18
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)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one (CID 122184838) is (4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one is CCCCCCCC/C=C\CCCCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one?
The InChIKey is IPUMBTXUZKFJIY-HYXLNNNSSA-N. The full InChI is InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3/b10-9-/t24-,26+,27-/m0/s1.
What are the key properties of (4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one?
(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one has a molecular weight of 436.68 g/mol, XLogP of 6.18, 19 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)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122184838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).