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

C17H20O4S — CID 14630149

IUPACmethyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-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]1Sc1ccccc1
InChIInChI=1S/C17H20O4S/c1-17(2)20-13-10-9-12(16(18)19-3)15(14(13)21-17)22-11-7-5-4-6-8-11/h4-10,12-15H,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyDMVICUUNHRGCDE-AJNGGQMLSA-N
MW320.41 g/mol
LogP3.03
Rot. Bonds3

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

methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 14630149) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID14630149
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Namemethyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-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]1Sc1ccccc1
InChIInChI=1S/C17H20O4S/c1-17(2)20-13-10-9-12(16(18)19-3)15(14(13)21-17)22-11-7-5-4-6-8-11/h4-10,12-15H,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyDMVICUUNHRGCDE-AJNGGQMLSA-N
XLogP3.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Launch Full Analysis

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 (3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761566
methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761567
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
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
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate
CID 71167537
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519
methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10022546
ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate
CID 10409186
[(2S,4S)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636472

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 14630149) is methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-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]1Sc1ccccc1.
What is the InChIKey of methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is DMVICUUNHRGCDE-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H20O4S/c1-17(2)20-13-10-9-12(16(18)19-3)15(14(13)21-17)22-11-7-5-4-6-8-11/h4-10,12-15H,1-3H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 14630149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).