(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

C27H17Cl2NO8 — CID 12995851

IUPAC(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)O
InChIInChI=1S/C27H17Cl2NO8/c28-16-7-5-12(9-17(16)29)22-20(25(33)30-13-6-8-18-19(10-13)37-11-36-18)21(26(34)35)27(38-22)23(31)14-3-1-2-4-15(14)24(27)32/h1-10,20-22H,11H2,(H,30,33)(H,34,35)/t20-,21-,22-/m1/s1
InChIKeySCNAEUUVEJJBIN-YPAWHYETSA-N
MW554.34 g/mol
LogP4.57
Rot. Bonds4

About (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 12995851) has the molecular formula C27H17Cl2NO8 and a molecular weight of 554.34 g/mol. Its IUPAC name is (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID12995851
Molecular FormulaC27H17Cl2NO8
Molecular Weight554.34 g/mol
Exact Mass553.03
IUPAC Name(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)O
InChIInChI=1S/C27H17Cl2NO8/c28-16-7-5-12(9-17(16)29)22-20(25(33)30-13-6-8-18-19(10-13)37-11-36-18)21(26(34)35)27(38-22)23(31)14-3-1-2-4-15(14)24(27)32/h1-10,20-22H,11H2,(H,30,33)(H,34,35)/t20-,21-,22-/m1/s1
InChIKeySCNAEUUVEJJBIN-YPAWHYETSA-N
XLogP4.57
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.34
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 12995851) is (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.
What is the SMILES notation for (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)O.
What is the InChIKey of (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is SCNAEUUVEJJBIN-YPAWHYETSA-N. The full InChI is InChI=1S/C27H17Cl2NO8/c28-16-7-5-12(9-17(16)29)22-20(25(33)30-13-6-8-18-19(10-13)37-11-36-18)21(26(34)35)27(38-22)23(31)14-3-1-2-4-15(14)24(27)32/h1-10,20-22H,11H2,(H,30,33)(H,34,35)/t20-,21-,22-/m1/s1.
What are the key properties of (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 554.34 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 12995851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).