1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate

C24H26O6S — CID 10433466

IUPAC1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](OC)[C@@]1(C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H26O6S/c1-17-12-14-19(15-13-17)31(27)24(23(26)30-16-18-8-5-4-6-9-18)20(22(25)29-3)10-7-11-21(24)28-2/h4-9,11-15,20-21H,10,16H2,1-3H3/t20-,21+,24-,31-/m0/s1
InChIKeyXTTPWFHKAANYJW-CTPRRDHXSA-N
MW442.53 g/mol
LogP3.35
Rot. Bonds7

About 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 10433466) has the molecular formula C24H26O6S and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID10433466
Molecular FormulaC24H26O6S
Molecular Weight442.53 g/mol
Exact Mass442.15
IUPAC Name1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](OC)[C@@]1(C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H26O6S/c1-17-12-14-19(15-13-17)31(27)24(23(26)30-16-18-8-5-4-6-9-18)20(22(25)29-3)10-7-11-21(24)28-2/h4-9,11-15,20-21H,10,16H2,1-3H3/t20-,21+,24-,31-/m0/s1
InChIKeyXTTPWFHKAANYJW-CTPRRDHXSA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
benzyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10469386
Benzyl (s)-2-(p-tolylsulfinyl)acrylate
CID 11098612
1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate
CID 11142885
methyl (2S,3R)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11155506
methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11374694
Benzyl 2-(4-methylphenyl)sulfinylacetate
CID 85151941
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate
CID 11393800
Benzyl 1-(benzenesulfonyl)-4-oxocyclopent-2-ene-1-carboxylate
CID 13946920

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate (CID 10433466) is 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@@H]1CC=C[C@@H](OC)[C@@]1(C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is XTTPWFHKAANYJW-CTPRRDHXSA-N. The full InChI is InChI=1S/C24H26O6S/c1-17-12-14-19(15-13-17)31(27)24(23(26)30-16-18-8-5-4-6-9-18)20(22(25)29-3)10-7-11-21(24)28-2/h4-9,11-15,20-21H,10,16H2,1-3H3/t20-,21+,24-,31-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 442.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (1S,2S,6R)-6-methoxy-1-[(S)-(4-methylphenyl)sulfinyl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 10433466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).