cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate

C21H30O4S — CID 101376304

IUPACcis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)(C)[C@H](CSc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C21H30O4S/c1-14(2)17-16(12-26-15-10-8-7-9-11-15)20(3,4)13-21(17,18(22)24-5)19(23)25-6/h7-11,14,16-17H,12-13H2,1-6H3/t16-,17-/m1/s1
InChIKeyZEQHQKSZAPEYCJ-IAGOWNOFSA-N
MW378.53 g/mol
LogP4.43
Rot. Bonds6

About cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate

cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 101376304) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID101376304
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Namecis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)(C)[C@H](CSc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C21H30O4S/c1-14(2)17-16(12-26-15-10-8-7-9-11-15)20(3,4)13-21(17,18(22)24-5)19(23)25-6/h7-11,14,16-17H,12-13H2,1-6H3/t16-,17-/m1/s1
InChIKeyZEQHQKSZAPEYCJ-IAGOWNOFSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate
CID 11187650
methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate
CID 11772492
methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
CID 15417046
methyl (1R,5R,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
CID 15417047
dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate
CID 52951836
dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
CID 52951837

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate (CID 101376304) is cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)(C)[C@H](CSc2ccccc2)[C@H]1C(C)C.
What is the InChIKey of cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is ZEQHQKSZAPEYCJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H30O4S/c1-14(2)17-16(12-26-15-10-8-7-9-11-15)20(3,4)13-21(17,18(22)24-5)19(23)25-6/h7-11,14,16-17H,12-13H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate?
cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 378.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101376304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).