methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate

C17H20O5S — CID 11267687

IUPACmethyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1)[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H20O5S/c1-17(2)21-13-11(9-12(18)14(13)22-17)15(16(19)20-3)23-10-7-5-4-6-8-10/h4-8,11,13-15H,9H2,1-3H3/t11-,13+,14-,15?/m0/s1
InChIKeyNTWWTHQOWYUBLN-MFLQWKMISA-N
MW336.41 g/mol
LogP2.43
Rot. Bonds4

About methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate

methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate (PubChem CID 11267687) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate
PubChem CID11267687
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Namemethyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1)[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H20O5S/c1-17(2)21-13-11(9-12(18)14(13)22-17)15(16(19)20-3)23-10-7-5-4-6-8-10/h4-8,11,13-15H,9H2,1-3H3/t11-,13+,14-,15?/m0/s1
InChIKeyNTWWTHQOWYUBLN-MFLQWKMISA-N
XLogP2.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate with MolForge

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Related Compounds

Dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
CID 102072633
methyl 3-(1-ethoxyethoxy)-5-oxo-2-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 20330574
Methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
CID 54217246
cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 70603622
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 126639595
(3aR,4S)-6-methoxy-2,2-dimethyl-4'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935211
(3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935252
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11049324
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11124395
ethyl (3R,3aS,5S,6S,6aR)-2,3-diacetyloxy-5-(2-ethoxy-2-oxoethyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11271922
(3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 11369464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate?
The IUPAC name of methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate (CID 11267687) is methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate.
What is the SMILES notation for methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate?
The canonical SMILES for methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate is COC(=O)C(Sc1ccccc1)[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate?
The InChIKey is NTWWTHQOWYUBLN-MFLQWKMISA-N. The full InChI is InChI=1S/C17H20O5S/c1-17(2)21-13-11(9-12(18)14(13)22-17)15(16(19)20-3)23-10-7-5-4-6-8-10/h4-8,11,13-15H,9H2,1-3H3/t11-,13+,14-,15?/m0/s1.
What are the key properties of methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate?
methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate has a molecular weight of 336.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate is sourced from PubChem (CID 11267687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).