(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione

C31H42O3S — CID 11504183

IUPAC(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
SMILESCC(C)CC(C/C=C1\CC(COCc2ccccc2)(COCc2ccccc2)OC1=S)CC(C)C
InChIInChI=1S/C31H42O3S/c1-24(2)17-28(18-25(3)4)15-16-29-19-31(34-30(29)35,22-32-20-26-11-7-5-8-12-26)23-33-21-27-13-9-6-10-14-27/h5-14,16,24-25,28H,15,17-23H2,1-4H3/b29-16+
InChIKeyDAHPOPZVFJSTTI-MUFRIFMGSA-N
MW494.74 g/mol
LogP7.93
Rot. Bonds14

About (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione

(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione (PubChem CID 11504183) has the molecular formula C31H42O3S and a molecular weight of 494.74 g/mol. Its IUPAC name is (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione.

Molecular Properties

Compound Name(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
PubChem CID11504183
Molecular FormulaC31H42O3S
Molecular Weight494.74 g/mol
Exact Mass494.29
IUPAC Name(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
SMILESCC(C)CC(C/C=C1\CC(COCc2ccccc2)(COCc2ccccc2)OC1=S)CC(C)C
InChIInChI=1S/C31H42O3S/c1-24(2)17-28(18-25(3)4)15-16-29-19-31(34-30(29)35,22-32-20-26-11-7-5-8-12-26)23-33-21-27-13-9-6-10-14-27/h5-14,16,24-25,28H,15,17-23H2,1-4H3/b29-16+
InChIKeyDAHPOPZVFJSTTI-MUFRIFMGSA-N
XLogP7.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.74
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione 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

(3Z,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 102071497
(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 11250643
(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
CID 11047739
(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one
CID 11624847
[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
CID 11592238
[(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate
CID 154693643
(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 11496911
5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione
CID 101226498
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
CID 11764436
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
CID 11181982

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione?
The IUPAC name of (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione (CID 11504183) is (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione.
What is the SMILES notation for (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione?
The canonical SMILES for (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione is CC(C)CC(C/C=C1\CC(COCc2ccccc2)(COCc2ccccc2)OC1=S)CC(C)C.
What is the InChIKey of (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione?
The InChIKey is DAHPOPZVFJSTTI-MUFRIFMGSA-N. The full InChI is InChI=1S/C31H42O3S/c1-24(2)17-28(18-25(3)4)15-16-29-19-31(34-30(29)35,22-32-20-26-11-7-5-8-12-26)23-33-21-27-13-9-6-10-14-27/h5-14,16,24-25,28H,15,17-23H2,1-4H3/b29-16+.
What are the key properties of (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione?
(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione has a molecular weight of 494.74 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione is sourced from PubChem (CID 11504183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).