(4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one

C25H38O3 — CID 71577242

IUPAC(4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(C[C@@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C25H38O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-22(26)14-20(5)23-16-24(27)21(6)15-25(23)28/h9,11,13,15,22-23,25-26,28H,5,7-8,10,12,14,16H2,1-4,6H3/b18-11+,19-13+/t22-,23+,25-/m0/s1
InChIKeyQDIVBOSSFQXZDN-DQOLFDOOSA-N
MW386.58 g/mol
LogP5.61
Rot. Bonds10

About (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one

(4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 71577242) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID71577242
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(C[C@@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C25H38O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-22(26)14-20(5)23-16-24(27)21(6)15-25(23)28/h9,11,13,15,22-23,25-26,28H,5,7-8,10,12,14,16H2,1-4,6H3/b18-11+,19-13+/t22-,23+,25-/m0/s1
InChIKeyQDIVBOSSFQXZDN-DQOLFDOOSA-N
XLogP5.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

4-hydroxy-5-(4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-2-methylcyclohex-2-en-1-one
CID 78118801
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraene-3,5,9-triol
CID 10734640
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
2,6,10,15,19,23-hexamethyltetracosa-1,5,14,18,22-pentaen-4-ol
CID 162973522
2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
(1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid
CID 162436793

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one (CID 71577242) is (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one is C=C(C[C@@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is QDIVBOSSFQXZDN-DQOLFDOOSA-N. The full InChI is InChI=1S/C25H38O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-22(26)14-20(5)23-16-24(27)21(6)15-25(23)28/h9,11,13,15,22-23,25-26,28H,5,7-8,10,12,14,16H2,1-4,6H3/b18-11+,19-13+/t22-,23+,25-/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one?
(4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 386.58 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 71577242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).