dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate

C24H24O6S — CID 102451362

IUPACdimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C2C=CC=CC=C2C(C)=C[C@@H](CS(=O)(=O)c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C24H24O6S/c1-16-14-17(15-31(27,28)18-10-6-4-7-11-18)21(23(25)29-2)22(24(26)30-3)20-13-9-5-8-12-19(16)20/h4-14,17,21H,15H2,1-3H3/t17-,21+/m0/s1
InChIKeyDYSJXHHMHUKXOA-LAUBAEHRSA-N
MW440.52 g/mol
LogP3.35
Rot. Bonds5

About dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate

dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate (PubChem CID 102451362) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate
PubChem CID102451362
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Namedimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C2C=CC=CC=C2C(C)=C[C@@H](CS(=O)(=O)c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C24H24O6S/c1-16-14-17(15-31(27,28)18-10-6-4-7-11-18)21(23(25)29-2)22(24(26)30-3)20-13-9-5-8-12-19(16)20/h4-14,17,21H,15H2,1-3H3/t17-,21+/m0/s1
InChIKeyDYSJXHHMHUKXOA-LAUBAEHRSA-N
XLogP3.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-[2-(benzenesulfonyl)acetyl]-5,10-dimethyl-7-propan-2-ylheptalene-2-carboxylate
CID 12109954
dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate
CID 102498855
Methyl 2-[2-(benzenesulfonyl)propanoyl]-5,10-dimethyl-7-propan-2-ylheptalene-1-carboxylate
CID 12109959
dimethyl (1R,2R)-4-(4-methylphenyl)sulfonylcyclohex-4-ene-1,2-dicarboxylate
CID 12457105
Methyl (e)-3-acetyl-2-[(4-methylbenzenesulfonyl)-methylidene]-4-oxopentanoate
CID 129757531
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886532
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886565
(2S)-2-[(2S)-5-(benzenesulfonyl)-4-oxopentan-2-yl]-2H-furan-5-one
CID 135013584
methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate
CID 162414926
dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)cyclobut-2-ene-1,2-dicarboxylate
CID 72196321
2,6,10-Tetradecatrienedioic acid, 3,7,11-trimethyl-13-(2-methyl-1-propenyl)-13-(phenylsulfonyl)-, dimethyl ester, (E,E,E)-
CID 5369991
(4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one
CID 10542705

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate (CID 102451362) is dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate is COC(=O)C1=C2C=CC=CC=C2C(C)=C[C@@H](CS(=O)(=O)c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate?
The InChIKey is DYSJXHHMHUKXOA-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H24O6S/c1-16-14-17(15-31(27,28)18-10-6-4-7-11-18)21(23(25)29-2)22(24(26)30-3)20-13-9-5-8-12-19(16)20/h4-14,17,21H,15H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate?
dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate is sourced from PubChem (CID 102451362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).