methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate

C18H24O6S — CID 72702730

IUPACmethyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24O6S/c1-11-5-7-13(8-6-11)25(20,21)10-12-9-14(17(19)22-4)16-15(12)23-18(2,3)24-16/h5-8,12,14-16H,9-10H2,1-4H3/t12-,14-,15-,16+/m1/s1
InChIKeyARRADVPROLNROI-MIGQKNRLSA-N
MW368.45 g/mol
LogP2.10
Rot. Bonds4

About methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate

methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate (PubChem CID 72702730) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
PubChem CID72702730
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Namemethyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24O6S/c1-11-5-7-13(8-6-11)25(20,21)10-12-9-14(17(19)22-4)16-15(12)23-18(2,3)24-16/h5-8,12,14-16H,9-10H2,1-4H3/t12-,14-,15-,16+/m1/s1
InChIKeyARRADVPROLNROI-MIGQKNRLSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate with MolForge

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Related Compounds

Dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
CID 102072633
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
CID 10524919
tert-butyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
CID 10692268
ethyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
CID 10737904
methyl (3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]butanoate
CID 10784480
2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11811740
methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 13006760
dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
CID 16743142
2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
CID 16743665
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743841
dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate
CID 23726729

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate (CID 72702730) is methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate is COC(=O)[C@@H]1C[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The InChIKey is ARRADVPROLNROI-MIGQKNRLSA-N. The full InChI is InChI=1S/C18H24O6S/c1-11-5-7-13(8-6-11)25(20,21)10-12-9-14(17(19)22-4)16-15(12)23-18(2,3)24-16/h5-8,12,14-16H,9-10H2,1-4H3/t12-,14-,15-,16+/m1/s1.
What are the key properties of methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 72702730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).