(6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one

C40H64O4 — CID 11987683

IUPAC(6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC/C(C)=C/C/C=C(\C)CCC2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
InChIInChI=1S/C40H64O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h17,19,22,28,35-36,41-42H,11-16,18,20-21,23-26H2,1-10H3/b27-17+,29-19+,30-22+/t28?,35-,36-/m0/s1
InChIKeyJRPWHIPJAMIFAJ-FJTUVCEZSA-N
MW608.95 g/mol
LogP10.11
Rot. Bonds16

About (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one

(6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 11987683) has the molecular formula C40H64O4 and a molecular weight of 608.95 g/mol. Its IUPAC name is (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID11987683
Molecular FormulaC40H64O4
Molecular Weight608.95 g/mol
Exact Mass608.48
IUPAC Name(6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC/C(C)=C/C/C=C(\C)CCC2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
InChIInChI=1S/C40H64O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h17,19,22,28,35-36,41-42H,11-16,18,20-21,23-26H2,1-10H3/b27-17+,29-19+,30-22+/t28?,35-,36-/m0/s1
InChIKeyJRPWHIPJAMIFAJ-FJTUVCEZSA-N
XLogP10.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 11987683) is (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(C/C=C(\C)CCCC(C)CCCC/C(C)=C/C/C=C(\C)CCC2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O.
What is the InChIKey of (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is JRPWHIPJAMIFAJ-FJTUVCEZSA-N. The full InChI is InChI=1S/C40H64O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h17,19,22,28,35-36,41-42H,11-16,18,20-21,23-26H2,1-10H3/b27-17+,29-19+,30-22+/t28?,35-,36-/m0/s1.
What are the key properties of (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
(6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 608.95 g/mol, XLogP of 10.11, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11987683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).