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

C17H20O4S — CID 14630146

IUPACmethyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=CC[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/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeySBUXIIDLPJLTAE-SOUVJXGZSA-N
MW320.41 g/mol
LogP3.17
Rot. Bonds3

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

methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 14630146) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID14630146
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Namemethyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=CC[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/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeySBUXIIDLPJLTAE-SOUVJXGZSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate
CID 135011293
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
ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate
CID 10409186
(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one
CID 10982344
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one
CID 11723424
methyl (3R,4R,6R)-3,4-dihydroxy-6-phenylsulfanylcyclohexene-1-carboxylate
CID 13946710
methyl (3R,4R,6R)-3-hydroxy-4-(2-methoxyethoxymethoxy)-6-phenylsulfanylcyclohexene-1-carboxylate
CID 13946718
methyl (3R,4R,6R)-4-hydroxy-3-(2-methoxyethoxymethoxy)-6-phenylsulfanylcyclohexene-1-carboxylate
CID 13946720
methyl (3R,4R,6R)-6-(benzenesulfinyl)-3-hydroxy-4-(2-methoxyethoxymethoxy)cyclohexene-1-carboxylate
CID 13946722
methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630132
methyl (3aR,6R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630133

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 14630146) is methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=CC[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is SBUXIIDLPJLTAE-SOUVJXGZSA-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/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m0/s1.
What are the key properties of methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 14630146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).