dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate

C39H42O9S — CID 45139368

IUPACdimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C39H42O9S/c1-28-19-21-32(22-20-28)49(42,43)34-23-39(37(40)44-2,38(41)45-3)35(36(34)48-26-31-17-11-6-12-18-31)33(47-25-30-15-9-5-10-16-30)27-46-24-29-13-7-4-8-14-29/h4-22,33-36H,23-27H2,1-3H3/t33?,34-,35+,36+/m1/s1
InChIKeyUCEZXVQMKCYZDQ-HMVKWVIFSA-N
MW686.82 g/mol
LogP5.88
Rot. Bonds15

About dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate

dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate (PubChem CID 45139368) has the molecular formula C39H42O9S and a molecular weight of 686.82 g/mol. Its IUPAC name is dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate
PubChem CID45139368
Molecular FormulaC39H42O9S
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Namedimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C39H42O9S/c1-28-19-21-32(22-20-28)49(42,43)34-23-39(37(40)44-2,38(41)45-3)35(36(34)48-26-31-17-11-6-12-18-31)33(47-25-30-15-9-5-10-16-30)27-46-24-29-13-7-4-8-14-29/h4-22,33-36H,23-27H2,1-3H3/t33?,34-,35+,36+/m1/s1
InChIKeyUCEZXVQMKCYZDQ-HMVKWVIFSA-N
XLogP5.88
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-4-phenylmethoxy-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743845
methyl 2-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 10054916
methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 11814830
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate
CID 44543343
diethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 45139369
dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
CID 45141946
diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
CID 45142179
dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
CID 50924662
diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
CID 50924663
dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924816
diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924817
methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 71619762

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate (CID 45139368) is dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate?
The InChIKey is UCEZXVQMKCYZDQ-HMVKWVIFSA-N. The full InChI is InChI=1S/C39H42O9S/c1-28-19-21-32(22-20-28)49(42,43)34-23-39(37(40)44-2,38(41)45-3)35(36(34)48-26-31-17-11-6-12-18-31)33(47-25-30-15-9-5-10-16-30)27-46-24-29-13-7-4-8-14-29/h4-22,33-36H,23-27H2,1-3H3/t33?,34-,35+,36+/m1/s1.
What are the key properties of dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate?
dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate has a molecular weight of 686.82 g/mol, XLogP of 5.88, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 45139368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).