(E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one

C33H40O6S — CID 102476765

IUPAC(E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one
SMILESCc1ccc(S(=O)(=O)/C=C/CC(COCc2ccccc2)(COCc2ccccc2)CC(=O)CCCCO)cc1
InChIInChI=1S/C33H40O6S/c1-28-16-18-32(19-17-28)40(36,37)22-10-20-33(23-31(35)15-8-9-21-34,26-38-24-29-11-4-2-5-12-29)27-39-25-30-13-6-3-7-14-30/h2-7,10-14,16-19,22,34H,8-9,15,20-21,23-27H2,1H3/b22-10+
InChIKeyDQJLYYRTDSJFCH-LSHDLFTRSA-N
MW564.74 g/mol
LogP6.21
Rot. Bonds18

About (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one

(E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one (PubChem CID 102476765) has the molecular formula C33H40O6S and a molecular weight of 564.74 g/mol. Its IUPAC name is (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one.

Molecular Properties

Compound Name(E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one
PubChem CID102476765
Molecular FormulaC33H40O6S
Molecular Weight564.74 g/mol
Exact Mass564.25
IUPAC Name(E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one
SMILESCc1ccc(S(=O)(=O)/C=C/CC(COCc2ccccc2)(COCc2ccccc2)CC(=O)CCCCO)cc1
InChIInChI=1S/C33H40O6S/c1-28-16-18-32(19-17-28)40(36,37)22-10-20-33(23-31(35)15-8-9-21-34,26-38-24-29-11-4-2-5-12-29)27-39-25-30-13-6-3-7-14-30/h2-7,10-14,16-19,22,34H,8-9,15,20-21,23-27H2,1H3/b22-10+
InChIKeyDQJLYYRTDSJFCH-LSHDLFTRSA-N
XLogP6.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S)-1-(4-methylsulfonylphenyl)-1,3-bis(phenylmethoxy)propan-2-ol
CID 56837658
Diphenylmethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1309980
6-[4-(1-Octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol
CID 67772333
2-(1,2-Diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 91382865
Dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
CID 134530933
3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate
CID 134530935
butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-lambda6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene
CID 159432110
6-[[4-[4-(4-Oxohexoxymethyl)phenyl]sulfonylphenyl]methoxy]hexan-3-one
CID 174417838
3-(Benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one
CID 10883334
(3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol
CID 10951567
[(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate
CID 11146893
cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one
CID 11317719

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one?
The IUPAC name of (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one (CID 102476765) is (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one.
What is the SMILES notation for (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one?
The canonical SMILES for (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one is Cc1ccc(S(=O)(=O)/C=C/CC(COCc2ccccc2)(COCc2ccccc2)CC(=O)CCCCO)cc1.
What is the InChIKey of (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one?
The InChIKey is DQJLYYRTDSJFCH-LSHDLFTRSA-N. The full InChI is InChI=1S/C33H40O6S/c1-28-16-18-32(19-17-28)40(36,37)22-10-20-33(23-31(35)15-8-9-21-34,26-38-24-29-11-4-2-5-12-29)27-39-25-30-13-6-3-7-14-30/h2-7,10-14,16-19,22,34H,8-9,15,20-21,23-27H2,1H3/b22-10+.
What are the key properties of (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one?
(E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one has a molecular weight of 564.74 g/mol, XLogP of 6.21, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one is sourced from PubChem (CID 102476765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).