trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate

C20H22O8S — CID 10454915

IUPACtrimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
SMILESCOC(=O)[C@H]1CC(S(=O)(=O)c2ccccc2)=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21
InChIInChI=1S/C20H22O8S/c1-26-17(21)13-9-16(29(24,25)12-7-5-4-6-8-12)15-11-20(10-14(13)15,18(22)27-2)19(23)28-3/h4-8,13-14H,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyVERYSLIJGHMMPC-UONOGXRCSA-N
MW422.46 g/mol
LogP1.65
Rot. Bonds5

About trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate

trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate (PubChem CID 10454915) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
PubChem CID10454915
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Nametrimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
SMILESCOC(=O)[C@H]1CC(S(=O)(=O)c2ccccc2)=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21
InChIInChI=1S/C20H22O8S/c1-26-17(21)13-9-16(29(24,25)12-7-5-4-6-8-12)15-11-20(10-14(13)15,18(22)27-2)19(23)28-3/h4-8,13-14H,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyVERYSLIJGHMMPC-UONOGXRCSA-N
XLogP1.65
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 ≤ 51.65
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'}

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Related Compounds

Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
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 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187
Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192
Dimethyl 1,1-dioxo-4-phenyltetrahydrothiophene-3,3-dicarboxylate
CID 129791788
12-O-ethyl 16-O,16-O'-dimethyl (10S,12R,13R)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
CID 134840809
Ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate
CID 134916415

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The IUPAC name of trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate (CID 10454915) is trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate.
What is the SMILES notation for trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The canonical SMILES for trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate is COC(=O)[C@H]1CC(S(=O)(=O)c2ccccc2)=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21.
What is the InChIKey of trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The InChIKey is VERYSLIJGHMMPC-UONOGXRCSA-N. The full InChI is InChI=1S/C20H22O8S/c1-26-17(21)13-9-16(29(24,25)12-7-5-4-6-8-12)15-11-20(10-14(13)15,18(22)27-2)19(23)28-3/h4-8,13-14H,9-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate has a molecular weight of 422.46 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate is sourced from PubChem (CID 10454915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).