sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate

C33H33NaO12 — CID 67655311

IUPACsodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate
SMILESCCCOc1ccc2c(c1)C(c1ccc(OC)cc1OCC(=O)O)C(C(=O)[O-])C2(COC(=O)OCC)c1ccc2c(c1)OCO2.[Na+]
InChIInChI=1S/C33H34O12.Na/c1-4-12-41-21-8-10-24-23(14-21)29(22-9-7-20(39-3)15-26(22)42-16-28(34)35)30(31(36)37)33(24,17-43-32(38)40-5-2)19-6-11-25-27(13-19)45-18-44-25;/h6-11,13-15,29-30H,4-5,12,16-18H2,1-3H3,(H,34,35)(H,36,37);/q;+1/p-1
InChIKeyKZDFVTDBBFPGKD-UHFFFAOYSA-M
MW644.60 g/mol
LogP0.65
Rot. Bonds13

About sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate

sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate (PubChem CID 67655311) has the molecular formula C33H33NaO12 and a molecular weight of 644.60 g/mol. Its IUPAC name is sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate
PubChem CID67655311
Molecular FormulaC33H33NaO12
Molecular Weight644.60 g/mol
Exact Mass644.19
IUPAC Namesodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate
SMILESCCCOc1ccc2c(c1)C(c1ccc(OC)cc1OCC(=O)O)C(C(=O)[O-])C2(COC(=O)OCC)c1ccc2c(c1)OCO2.[Na+]
InChIInChI=1S/C33H34O12.Na/c1-4-12-41-21-8-10-24-23(14-21)29(22-9-7-20(39-3)15-26(22)42-16-28(34)35)30(31(36)37)33(24,17-43-32(38)40-5-2)19-6-11-25-27(13-19)45-18-44-25;/h6-11,13-15,29-30H,4-5,12,16-18H2,1-3H3,(H,34,35)(H,36,37);/q;+1/p-1
InChIKeyKZDFVTDBBFPGKD-UHFFFAOYSA-M
XLogP0.65
TPSA159.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.60
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate?
The IUPAC name of sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate (CID 67655311) is sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate is CCCOc1ccc2c(c1)C(c1ccc(OC)cc1OCC(=O)O)C(C(=O)[O-])C2(COC(=O)OCC)c1ccc2c(c1)OCO2.[Na+].
What is the InChIKey of sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate?
The InChIKey is KZDFVTDBBFPGKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34O12.Na/c1-4-12-41-21-8-10-24-23(14-21)29(22-9-7-20(39-3)15-26(22)42-16-28(34)35)30(31(36)37)33(24,17-43-32(38)40-5-2)19-6-11-25-27(13-19)45-18-44-25;/h6-11,13-15,29-30H,4-5,12,16-18H2,1-3H3,(H,34,35)(H,36,37);/q;+1/p-1.
What are the key properties of sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate?
sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate has a molecular weight of 644.60 g/mol, XLogP of 0.65, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1,3-benzodioxol-5-yl)-1-[2-(carboxymethoxy)-4-methoxyphenyl]-3-(ethoxycarbonyloxymethyl)-6-propoxy-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 67655311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).