(4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one

C27H42O2 — CID 163003758

IUPAC(4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]1CC(=O)C=C(C)[C@H]1O
InChIInChI=1S/C27H42O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18,25,27,29H,7-9,11,13,15,17,19H2,1-6H3/b21-12+,22-14+,23-16+/t25-,27+/m0/s1
InChIKeyHOMSLHHQMMWTPW-TWXQUNJUSA-N
MW398.63 g/mol
LogP7.42
Rot. Bonds11

About (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one

(4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one (PubChem CID 163003758) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one
PubChem CID163003758
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name(4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]1CC(=O)C=C(C)[C@H]1O
InChIInChI=1S/C27H42O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18,25,27,29H,7-9,11,13,15,17,19H2,1-6H3/b21-12+,22-14+,23-16+/t25-,27+/m0/s1
InChIKeyHOMSLHHQMMWTPW-TWXQUNJUSA-N
XLogP7.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one (CID 163003758) is (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]1CC(=O)C=C(C)[C@H]1O.
What is the InChIKey of (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one?
The InChIKey is HOMSLHHQMMWTPW-TWXQUNJUSA-N. The full InChI is InChI=1S/C27H42O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18,25,27,29H,7-9,11,13,15,17,19H2,1-6H3/b21-12+,22-14+,23-16+/t25-,27+/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one?
(4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one has a molecular weight of 398.63 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 163003758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).