benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate

C33H29NO6S — CID 154720272

IUPACbenzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@]3(CC=C(C(=O)OCc4ccccc4)C3)[C@H]3CC(=O)C=C[C@]32c2ccccc2)cc1
InChIInChI=1S/C33H29NO6S/c1-23-12-14-28(15-13-23)41(38,39)34-31(37)32(18-16-25(21-32)30(36)40-22-24-8-4-2-5-9-24)29-20-27(35)17-19-33(29,34)26-10-6-3-7-11-26/h2-17,19,29H,18,20-22H2,1H3/t29-,32+,33+/m1/s1
InChIKeyLEZHKOBMCCYNJB-CDSZWMAJSA-N
MW567.66 g/mol
LogP5.02
Rot. Bonds6

About benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate

benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate (PubChem CID 154720272) has the molecular formula C33H29NO6S and a molecular weight of 567.66 g/mol. Its IUPAC name is benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
PubChem CID154720272
Molecular FormulaC33H29NO6S
Molecular Weight567.66 g/mol
Exact Mass567.17
IUPAC Namebenzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@]3(CC=C(C(=O)OCc4ccccc4)C3)[C@H]3CC(=O)C=C[C@]32c2ccccc2)cc1
InChIInChI=1S/C33H29NO6S/c1-23-12-14-28(15-13-23)41(38,39)34-31(37)32(18-16-25(21-32)30(36)40-22-24-8-4-2-5-9-24)29-20-27(35)17-19-33(29,34)26-10-6-3-7-11-26/h2-17,19,29H,18,20-22H2,1H3/t29-,32+,33+/m1/s1
InChIKeyLEZHKOBMCCYNJB-CDSZWMAJSA-N
XLogP5.02
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate?
The IUPAC name of benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate (CID 154720272) is benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate.
What is the SMILES notation for benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate?
The canonical SMILES for benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate is Cc1ccc(S(=O)(=O)N2C(=O)[C@]3(CC=C(C(=O)OCc4ccccc4)C3)[C@H]3CC(=O)C=C[C@]32c2ccccc2)cc1.
What is the InChIKey of benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate?
The InChIKey is LEZHKOBMCCYNJB-CDSZWMAJSA-N. The full InChI is InChI=1S/C33H29NO6S/c1-23-12-14-28(15-13-23)41(38,39)34-31(37)32(18-16-25(21-32)30(36)40-22-24-8-4-2-5-9-24)29-20-27(35)17-19-33(29,34)26-10-6-3-7-11-26/h2-17,19,29H,18,20-22H2,1H3/t29-,32+,33+/m1/s1.
What are the key properties of benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate?
benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate has a molecular weight of 567.66 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate is sourced from PubChem (CID 154720272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).