(1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one

C31H40O6S — CID 15886430

IUPAC(1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC3(O)C(C)C(=O)O[C@H](CCCCOCc4ccccc4)[C@H]32)cc1
InChIInChI=1S/C31H40O6S/c1-23-13-15-26(16-14-23)38(34,35)21-9-17-30(3)18-19-31(33)24(2)29(32)37-27(28(30)31)12-7-8-20-36-22-25-10-5-4-6-11-25/h4-6,9-11,13-16,21,24,27-28,33H,7-8,12,17-20,22H2,1-3H3/b21-9+/t24?,27-,28+,30-,31?/m1/s1
InChIKeyLSUKSSVIULYGLU-OMPLNUBQSA-N
MW540.72 g/mol
LogP5.77
Rot. Bonds11

About (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one

(1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 15886430) has the molecular formula C31H40O6S and a molecular weight of 540.72 g/mol. Its IUPAC name is (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID15886430
Molecular FormulaC31H40O6S
Molecular Weight540.72 g/mol
Exact Mass540.25
IUPAC Name(1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC3(O)C(C)C(=O)O[C@H](CCCCOCc4ccccc4)[C@H]32)cc1
InChIInChI=1S/C31H40O6S/c1-23-13-15-26(16-14-23)38(34,35)21-9-17-30(3)18-19-31(33)24(2)29(32)37-27(28(30)31)12-7-8-20-36-22-25-10-5-4-6-11-25/h4-6,9-11,13-16,21,24,27-28,33H,7-8,12,17-20,22H2,1-3H3/b21-9+/t24?,27-,28+,30-,31?/m1/s1
InChIKeyLSUKSSVIULYGLU-OMPLNUBQSA-N
XLogP5.77
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
CID 91366100
(5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
CID 91525603
(1S,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 11226504
[(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate
CID 11238965
cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one
CID 11317719
cis-(2R,3S)-2-[(1R)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one
CID 11328852
cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one
CID 11408761
cis-(2R,3S)-2-[(1R)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one
CID 11465862
4-(4-Methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid
CID 25127822
dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
CID 45141946
diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
CID 45142179
ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate
CID 51354546

Frequently Asked Questions

What is the IUPAC name of (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 15886430) is (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is Cc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC3(O)C(C)C(=O)O[C@H](CCCCOCc4ccccc4)[C@H]32)cc1.
What is the InChIKey of (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is LSUKSSVIULYGLU-OMPLNUBQSA-N. The full InChI is InChI=1S/C31H40O6S/c1-23-13-15-26(16-14-23)38(34,35)21-9-17-30(3)18-19-31(33)24(2)29(32)37-27(28(30)31)12-7-8-20-36-22-25-10-5-4-6-11-25/h4-6,9-11,13-16,21,24,27-28,33H,7-8,12,17-20,22H2,1-3H3/b21-9+/t24?,27-,28+,30-,31?/m1/s1.
What are the key properties of (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 540.72 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 15886430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).