methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C17H20O6S — CID 14630151

IUPACmethyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O6S/c1-17(2)22-13-10-9-12(16(18)21-3)15(14(13)23-17)24(19,20)11-7-5-4-6-8-11/h4-10,12-15H,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyOLTPRTUWKAHZHS-AJNGGQMLSA-N
MW352.41 g/mol
LogP1.71
Rot. Bonds3

About methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 14630151) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID14630151
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Namemethyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O6S/c1-17(2)22-13-10-9-12(16(18)21-3)15(14(13)23-17)24(19,20)11-7-5-4-6-8-11/h4-10,12-15H,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyOLTPRTUWKAHZHS-AJNGGQMLSA-N
XLogP1.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10319968
methyl 2-(benzenesulfonyl)-2-(2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl)acetate
CID 69936437
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10022546
[(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate
CID 10992229
ethyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 11122459
methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate
CID 11221899
[(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]prop-2-enyl] ethyl carbonate
CID 11360647
ethyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 11811676
methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630146
methyl (3aS,4S,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630147
methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630149

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 14630151) is methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)[C@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is OLTPRTUWKAHZHS-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H20O6S/c1-17(2)22-13-10-9-12(16(18)21-3)15(14(13)23-17)24(19,20)11-7-5-4-6-8-11/h4-10,12-15H,1-3H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5R,7aS)-4-(benzenesulfonyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 14630151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).