dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate

C20H20O8S — CID 10047747

IUPACdimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)C[C@@H]3C(=O)OC[C@]23C1
InChIInChI=1S/C20H20O8S/c1-26-17(22)19(18(23)27-2)9-14-15(29(24,25)12-6-4-3-5-7-12)8-13-16(21)28-11-20(13,14)10-19/h3-7,13H,8-11H2,1-2H3/t13-,20+/m1/s1
InChIKeyXWWDSEVMZWJATM-XCLFUZPHSA-N
MW420.44 g/mol
LogP1.40
Rot. Bonds4

About dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate

dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate (PubChem CID 10047747) has the molecular formula C20H20O8S and a molecular weight of 420.44 g/mol. Its IUPAC name is dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate
PubChem CID10047747
Molecular FormulaC20H20O8S
Molecular Weight420.44 g/mol
Exact Mass420.09
IUPAC Namedimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)C[C@@H]3C(=O)OC[C@]23C1
InChIInChI=1S/C20H20O8S/c1-26-17(22)19(18(23)27-2)9-14-15(29(24,25)12-6-4-3-5-7-12)8-13-16(21)28-11-20(13,14)10-19/h3-7,13H,8-11H2,1-2H3/t13-,20+/m1/s1
InChIKeyXWWDSEVMZWJATM-XCLFUZPHSA-N
XLogP1.40
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
dimethyl 4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 496738
dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 500369
cis-diethyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10095485
trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10253442
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 10004532
CID 10093694
CID 10093694
trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate
CID 10364932
trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
CID 10454915

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate?
The IUPAC name of dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate (CID 10047747) is dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)C[C@@H]3C(=O)OC[C@]23C1.
What is the InChIKey of dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate?
The InChIKey is XWWDSEVMZWJATM-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H20O8S/c1-26-17(22)19(18(23)27-2)9-14-15(29(24,25)12-6-4-3-5-7-12)8-13-16(21)28-11-20(13,14)10-19/h3-7,13H,8-11H2,1-2H3/t13-,20+/m1/s1.
What are the key properties of dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate?
dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate has a molecular weight of 420.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate is sourced from PubChem (CID 10047747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).