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

C27H18ClNO8 — CID 15955837

IUPAC(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2cccc(Cl)c2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)O
InChIInChI=1S/C27H18ClNO8/c28-14-5-3-4-13(10-14)22-20(25(32)29-15-8-9-18-19(11-15)36-12-35-18)21(26(33)34)27(37-22)23(30)16-6-1-2-7-17(16)24(27)31/h1-11,20-22H,12H2,(H,29,32)(H,33,34)/t20-,21-,22-/m1/s1
InChIKeyZVIILGALAVISEC-YPAWHYETSA-N
MW519.89 g/mol
LogP3.91
Rot. Bonds4

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

(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 15955837) has the molecular formula C27H18ClNO8 and a molecular weight of 519.89 g/mol. Its IUPAC name is (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-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-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID15955837
Molecular FormulaC27H18ClNO8
Molecular Weight519.89 g/mol
Exact Mass519.07
IUPAC Name(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2cccc(Cl)c2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)O
InChIInChI=1S/C27H18ClNO8/c28-14-5-3-4-13(10-14)22-20(25(32)29-15-8-9-18-19(11-15)36-12-35-18)21(26(33)34)27(37-22)23(30)16-6-1-2-7-17(16)24(27)31/h1-11,20-22H,12H2,(H,29,32)(H,33,34)/t20-,21-,22-/m1/s1
InChIKeyZVIILGALAVISEC-YPAWHYETSA-N
XLogP3.91
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.89
LogP ≤ 53.91
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-chlorophenyl)-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-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 15955837) is (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2cccc(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-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is ZVIILGALAVISEC-YPAWHYETSA-N. The full InChI is InChI=1S/C27H18ClNO8/c28-14-5-3-4-13(10-14)22-20(25(32)29-15-8-9-18-19(11-15)36-12-35-18)21(26(33)34)27(37-22)23(30)16-6-1-2-7-17(16)24(27)31/h1-11,20-22H,12H2,(H,29,32)(H,33,34)/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-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 519.89 g/mol, XLogP of 3.91, 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-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 15955837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).