dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate

C23H26O8S — CID 10004532

IUPACdimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILESCCOC(=O)/C=C/[C@H]1CC(S(=O)(=O)c2ccccc2)=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21
InChIInChI=1S/C23H26O8S/c1-4-31-20(24)11-10-15-12-19(32(27,28)16-8-6-5-7-9-16)18-14-23(13-17(15)18,21(25)29-2)22(26)30-3/h5-11,15,17H,4,12-14H2,1-3H3/b11-10+/t15-,17+/m0/s1
InChIKeyDPWBTFHYWOGGLA-ALZIZJOTSA-N
MW462.52 g/mol
LogP2.60
Rot. Bonds7

About dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate

dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate (PubChem CID 10004532) has the molecular formula C23H26O8S and a molecular weight of 462.52 g/mol. Its IUPAC name is dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
PubChem CID10004532
Molecular FormulaC23H26O8S
Molecular Weight462.52 g/mol
Exact Mass462.13
IUPAC Namedimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILESCCOC(=O)/C=C/[C@H]1CC(S(=O)(=O)c2ccccc2)=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21
InChIInChI=1S/C23H26O8S/c1-4-31-20(24)11-10-15-12-19(32(27,28)16-8-6-5-7-9-16)18-14-23(13-17(15)18,21(25)29-2)22(26)30-3/h5-11,15,17H,4,12-14H2,1-3H3/b11-10+/t15-,17+/m0/s1
InChIKeyDPWBTFHYWOGGLA-ALZIZJOTSA-N
XLogP2.60
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.60
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'}, {'alert_name': 'Michael_acceptor_1', '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 (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
Diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate
CID 164668400
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 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
CID 10002207
dimethyl (1S,5S)-7-(benzenesulfonyl)-4-oxo-3-oxatricyclo[6.3.0.01,5]undec-7-ene-10,10-dicarboxylate
CID 10047747
trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate
CID 10364932

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The IUPAC name of 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) is dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate is CCOC(=O)/C=C/[C@H]1CC(S(=O)(=O)c2ccccc2)=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21.
What is the InChIKey of dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The InChIKey is DPWBTFHYWOGGLA-ALZIZJOTSA-N. The full InChI is InChI=1S/C23H26O8S/c1-4-31-20(24)11-10-15-12-19(32(27,28)16-8-6-5-7-9-16)18-14-23(13-17(15)18,21(25)29-2)22(26)30-3/h5-11,15,17H,4,12-14H2,1-3H3/b11-10+/t15-,17+/m0/s1.
What are the key properties of dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate?
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate has a molecular weight of 462.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 10004532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).