[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate

C33H31O13S- — CID 172637941

IUPAC[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
SMILESCCOC(=O)c1c(C)oc2cc(OCCc3ccccc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12
InChIInChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
InChIKeyCDAKYYDKPSQPDU-UHFFFAOYSA-M
MW667.67 g/mol
LogP5.89
Rot. Bonds14

About [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate

[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate (PubChem CID 172637941) has the molecular formula C33H31O13S- and a molecular weight of 667.67 g/mol. Its IUPAC name is [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate.

Molecular Properties

Compound Name[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
PubChem CID172637941
Molecular FormulaC33H31O13S-
Molecular Weight667.67 g/mol
Exact Mass667.15
IUPAC Name[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
SMILESCCOC(=O)c1c(C)oc2cc(OCCc3ccccc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12
InChIInChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
InChIKeyCDAKYYDKPSQPDU-UHFFFAOYSA-M
XLogP5.89
TPSA173.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.67
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 71734772
sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate
CID 53392341
azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate
CID 53392346
ethyl 5-[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 53392085
sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
CID 118723896
ethyl 5-[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-6-propan-2-yloxy-1-benzofuran-2-yl]methoxy]-2-methyl-6-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 53392178
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
CID 14469048
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate
CID 157121027
ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate
CID 14722395

Frequently Asked Questions

What is the IUPAC name of [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate?
The IUPAC name of [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate (CID 172637941) is [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate.
What is the SMILES notation for [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate?
The canonical SMILES for [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate is CCOC(=O)c1c(C)oc2cc(OCCc3ccccc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.
What is the InChIKey of [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate?
The InChIKey is CDAKYYDKPSQPDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1.
What are the key properties of [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate?
[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate has a molecular weight of 667.67 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate is sourced from PubChem (CID 172637941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).