methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C24H24O6S — CID 14630132

IUPACmethyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1Sc1ccccc1
InChIInChI=1S/C24H24O6S/c1-24(2)29-18-14-17(23(26)27-3)21(31-16-12-8-5-9-13-16)20(19(18)30-24)28-22(25)15-10-6-4-7-11-15/h4-14,18-21H,1-3H3/t18-,19-,20+,21+/m1/s1
InChIKeyGXNUBXAICXTEAH-CGXNFDGLSA-N
MW440.52 g/mol
LogP4.01
Rot. Bonds5

About methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 14630132) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID14630132
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Namemethyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1Sc1ccccc1
InChIInChI=1S/C24H24O6S/c1-24(2)29-18-14-17(23(26)27-3)21(31-16-12-8-5-9-13-16)20(19(18)30-24)28-22(25)15-10-6-4-7-11-15/h4-14,18-21H,1-3H3/t18-,19-,20+,21+/m1/s1
InChIKeyGXNUBXAICXTEAH-CGXNFDGLSA-N
XLogP4.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
(2R,3S,4S)-5-Acetoxy-2-((benzoyloxy)methyl)-4-fluorotetrahydrothiophen-3-yl benzoate
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CID 10792766
[(2R,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 24851310
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
CID 57008700
[(2R,4R,5R)-5-benzoyloxy-2-ethynyl-4-(4-methylphenyl)sulfanyloxolan-2-yl]methyl benzoate
CID 72204428
Methyl 2-deoxy-3,5-di-O-benzoyl-2-fluoro-4-thio-D-arabinopentofuranoside
CID 10894436
[(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate
CID 11589787
[(2R,3S,4S,5R)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 14630132) is methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1Sc1ccccc1.
What is the InChIKey of methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is GXNUBXAICXTEAH-CGXNFDGLSA-N. The full InChI is InChI=1S/C24H24O6S/c1-24(2)29-18-14-17(23(26)27-3)21(31-16-12-8-5-9-13-16)20(19(18)30-24)28-22(25)15-10-6-4-7-11-15/h4-14,18-21H,1-3H3/t18-,19-,20+,21+/m1/s1.
What are the key properties of methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7S,7aR)-7-benzoyloxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 14630132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).