ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate

C30H34O6 — CID 11191042

IUPACethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate
SMILESCCOC(=O)C12CCOC1(C13OCCC1(C(=O)OCC)CCc1ccccc13)c1ccccc1CC2
InChIInChI=1S/C30H34O6/c1-3-33-25(31)27-15-13-21-9-5-7-11-23(21)29(27,35-19-17-27)30-24-12-8-6-10-22(24)14-16-28(30,18-20-36-30)26(32)34-4-2/h5-12H,3-4,13-20H2,1-2H3
InChIKeyPVSXADFNQITQEB-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.61
Rot. Bonds5

About ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate

ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate (PubChem CID 11191042) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate.

Molecular Properties

Compound Nameethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate
PubChem CID11191042
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Nameethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate
SMILESCCOC(=O)C12CCOC1(C13OCCC1(C(=O)OCC)CCc1ccccc13)c1ccccc1CC2
InChIInChI=1S/C30H34O6/c1-3-33-25(31)27-15-13-21-9-5-7-11-23(21)29(27,35-19-17-27)30-24-12-8-6-10-22(24)14-16-28(30,18-20-36-30)26(32)34-4-2/h5-12H,3-4,13-20H2,1-2H3
InChIKeyPVSXADFNQITQEB-UHFFFAOYSA-N
XLogP4.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate?
The IUPAC name of ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate (CID 11191042) is ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate.
What is the SMILES notation for ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate?
The canonical SMILES for ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate is CCOC(=O)C12CCOC1(C13OCCC1(C(=O)OCC)CCc1ccccc13)c1ccccc1CC2.
What is the InChIKey of ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate?
The InChIKey is PVSXADFNQITQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-3-33-25(31)27-15-13-21-9-5-7-11-23(21)29(27,35-19-17-27)30-24-12-8-6-10-22(24)14-16-28(30,18-20-36-30)26(32)34-4-2/h5-12H,3-4,13-20H2,1-2H3.
What are the key properties of ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate?
ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate is sourced from PubChem (CID 11191042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).