(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane

C22H32O4S — CID 44518292

IUPAC(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane
SMILESC/C(=C\CS(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C22H32O4S/c1-16-6-9-18(10-7-16)27(23,24)15-13-17(2)8-11-20-22(5,26-20)14-12-19-21(3,4)25-19/h6-7,9-10,13,19-20H,8,11-12,14-15H2,1-5H3/b17-13+/t19-,20-,22-/m1/s1
InChIKeyLHNODXUCWKJEJW-BEBPLPAWSA-N
MW392.56 g/mol
LogP4.61
Rot. Bonds9

About (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane

(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane (PubChem CID 44518292) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane.

Molecular Properties

Compound Name(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane
PubChem CID44518292
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane
SMILESC/C(=C\CS(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C22H32O4S/c1-16-6-9-18(10-7-16)27(23,24)15-13-17(2)8-11-20-22(5,26-20)14-12-19-21(3,4)25-19/h6-7,9-10,13,19-20H,8,11-12,14-15H2,1-5H3/b17-13+/t19-,20-,22-/m1/s1
InChIKeyLHNODXUCWKJEJW-BEBPLPAWSA-N
XLogP4.61
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane with MolForge

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Launch Full Analysis

Related Compounds

phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate
CID 44518437
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid
CID 165341660
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
2,2-dimethyl-3-[(E)-3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane
CID 88829405
2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane
CID 149158272
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane?
The IUPAC name of (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane (CID 44518292) is (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane.
What is the SMILES notation for (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane?
The canonical SMILES for (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane is C/C(=C\CS(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C.
What is the InChIKey of (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane?
The InChIKey is LHNODXUCWKJEJW-BEBPLPAWSA-N. The full InChI is InChI=1S/C22H32O4S/c1-16-6-9-18(10-7-16)27(23,24)15-13-17(2)8-11-20-22(5,26-20)14-12-19-21(3,4)25-19/h6-7,9-10,13,19-20H,8,11-12,14-15H2,1-5H3/b17-13+/t19-,20-,22-/m1/s1.
What are the key properties of (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane?
(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane has a molecular weight of 392.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane is sourced from PubChem (CID 44518292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).