trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate

C20H22O8S — CID 10364932

IUPACtrimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@]2(C(=O)OC)CC=C[C@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22O8S/c1-26-15(21)18(16(22)27-2)12-19(17(23)28-3)10-7-11-20(19,13-18)29(24,25)14-8-5-4-6-9-14/h4-9,11H,10,12-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyWTAJTPANPXCPMS-PMACEKPBSA-N
MW422.46 g/mol
LogP1.44
Rot. Bonds5

About trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate

trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate (PubChem CID 10364932) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate
PubChem CID10364932
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Nametrimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@]2(C(=O)OC)CC=C[C@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22O8S/c1-26-15(21)18(16(22)27-2)12-19(17(23)28-3)10-7-11-20(19,13-18)29(24,25)14-8-5-4-6-9-14/h4-9,11H,10,12-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyWTAJTPANPXCPMS-PMACEKPBSA-N
XLogP1.44
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.44
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': 'isolated_alkene', '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
methyl (2S,3aR,7aR)-7a-(benzenesulfonyl)-2,5-dimethyl-7-oxo-1,3,3a,4-tetrahydroindene-2-carboxylate
CID 13943368
Dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate
CID 134900727
dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 134980596
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
CID 135010911
dimethyl (3S,3aR,6aS)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 135010954
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

Frequently Asked Questions

What is the IUPAC name of trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate?
The IUPAC name of trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate (CID 10364932) is trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate.
What is the SMILES notation for trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate?
The canonical SMILES for trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate is COC(=O)C1(C(=O)OC)C[C@]2(C(=O)OC)CC=C[C@]2(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate?
The InChIKey is WTAJTPANPXCPMS-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22O8S/c1-26-15(21)18(16(22)27-2)12-19(17(23)28-3)10-7-11-20(19,13-18)29(24,25)14-8-5-4-6-9-14/h4-9,11H,10,12-13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate?
trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate has a molecular weight of 422.46 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3aS,6aR)-6a-(benzenesulfonyl)-3,4-dihydro-1H-pentalene-2,2,3a-tricarboxylate is sourced from PubChem (CID 10364932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).