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

C27H19NO8 — CID 15955835

IUPAC(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)O
InChIInChI=1S/C27H19NO8/c29-23-16-8-4-5-9-17(16)24(30)27(23)21(26(32)33)20(22(36-27)14-6-2-1-3-7-14)25(31)28-15-10-11-18-19(12-15)35-13-34-18/h1-12,20-22H,13H2,(H,28,31)(H,32,33)/t20-,21-,22-/m1/s1
InChIKeyAUJJOTPRSJZPAI-YPAWHYETSA-N
MW485.45 g/mol
LogP3.26
Rot. Bonds4

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

(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 15955835) has the molecular formula C27H19NO8 and a molecular weight of 485.45 g/mol. Its IUPAC name is (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID15955835
Molecular FormulaC27H19NO8
Molecular Weight485.45 g/mol
Exact Mass485.11
IUPAC Name(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)O
InChIInChI=1S/C27H19NO8/c29-23-16-8-4-5-9-17(16)24(30)27(23)21(26(32)33)20(22(36-27)14-6-2-1-3-7-14)25(31)28-15-10-11-18-19(12-15)35-13-34-18/h1-12,20-22H,13H2,(H,28,31)(H,32,33)/t20-,21-,22-/m1/s1
InChIKeyAUJJOTPRSJZPAI-YPAWHYETSA-N
XLogP3.26
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.26
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'}

Analyze (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid with MolForge

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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)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 15955835) is (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[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)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid is O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)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)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is AUJJOTPRSJZPAI-YPAWHYETSA-N. The full InChI is InChI=1S/C27H19NO8/c29-23-16-8-4-5-9-17(16)24(30)27(23)21(26(32)33)20(22(36-27)14-6-2-1-3-7-14)25(31)28-15-10-11-18-19(12-15)35-13-34-18/h1-12,20-22H,13H2,(H,28,31)(H,32,33)/t20-,21-,22-/m1/s1.
What are the key properties of (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid?
(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 485.45 g/mol, XLogP of 3.26, 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)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 15955835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).