(2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

C38H56O5 — CID 162869484

IUPAC(2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC[C@@H](CC=C(C)[C@@H]1C[C@@H](O)[C@](C)(CCC=C(C)C)O1)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C38H56O5/c1-26(2)12-9-14-28(5)15-10-16-29(6)17-19-31(37(42)33-22-21-32(39)24-34(33)40)20-18-30(7)35-25-36(41)38(8,43-35)23-11-13-27(3)4/h12-13,15,17-18,21-22,24,31,35-36,39-41H,9-11,14,16,19-20,23,25H2,1-8H3/t31-,35-,36+,38-/m0/s1
InChIKeyDFJYDSSFPUWKBV-OSHIYGTBSA-N
MW592.86 g/mol
LogP9.70
Rot. Bonds16

About (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

(2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one (PubChem CID 162869484) has the molecular formula C38H56O5 and a molecular weight of 592.86 g/mol. Its IUPAC name is (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one.

Molecular Properties

Compound Name(2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
PubChem CID162869484
Molecular FormulaC38H56O5
Molecular Weight592.86 g/mol
Exact Mass592.41
IUPAC Name(2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC[C@@H](CC=C(C)[C@@H]1C[C@@H](O)[C@](C)(CCC=C(C)C)O1)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C38H56O5/c1-26(2)12-9-14-28(5)15-10-16-29(6)17-19-31(37(42)33-22-21-32(39)24-34(33)40)20-18-30(7)35-25-36(41)38(8,43-35)23-11-13-27(3)4/h12-13,15,17-18,21-22,24,31,35-36,39-41H,9-11,14,16,19-20,23,25H2,1-8H3/t31-,35-,36+,38-/m0/s1
InChIKeyDFJYDSSFPUWKBV-OSHIYGTBSA-N
XLogP9.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one with MolForge

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Related Compounds

(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one
CID 73214397
3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one
CID 16681149
(4E,7E)-1-(2,4-dihydroxyphenyl)-3,4,8,12-tetramethyltrideca-4,7,11-trien-1-one
CID 71574038
1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
CID 102193941
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
(2S,3R)-2-(4,8-dimethylnona-3,7-dienyl)-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one
CID 162959945
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
CID 11036345
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
CID 71574037
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
CID 10338460

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The IUPAC name of (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one (CID 162869484) is (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one.
What is the SMILES notation for (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The canonical SMILES for (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one is CC(C)=CCCC(C)=CCCC(C)=CC[C@@H](CC=C(C)[C@@H]1C[C@@H](O)[C@](C)(CCC=C(C)C)O1)C(=O)c1ccc(O)cc1O.
What is the InChIKey of (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The InChIKey is DFJYDSSFPUWKBV-OSHIYGTBSA-N. The full InChI is InChI=1S/C38H56O5/c1-26(2)12-9-14-28(5)15-10-16-29(6)17-19-31(37(42)33-22-21-32(39)24-34(33)40)20-18-30(7)35-25-36(41)38(8,43-35)23-11-13-27(3)4/h12-13,15,17-18,21-22,24,31,35-36,39-41H,9-11,14,16,19-20,23,25H2,1-8H3/t31-,35-,36+,38-/m0/s1.
What are the key properties of (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
(2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one has a molecular weight of 592.86 g/mol, XLogP of 9.70, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one is sourced from PubChem (CID 162869484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).