10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C35H28O11 — CID 75492482

IUPAC10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCOc1ccc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2
InChIInChI=1S/C35H28O11/c1-42-26-7-4-18(14-27(26)44-10-8-17-2-6-25-19(12-17)9-11-43-25)21-15-29(39)45-28-16-24(38)31-32(40)33(41)34(46-35(31)30(21)28)20-3-5-22(36)23(37)13-20/h2-7,12-14,16,21,36-38,41H,8-11,15H2,1H3
InChIKeyXLRHKPTXMXNAGC-UHFFFAOYSA-N
MW624.60 g/mol
LogP5.29
Rot. Bonds7

About 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 75492482) has the molecular formula C35H28O11 and a molecular weight of 624.60 g/mol. Its IUPAC name is 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID75492482
Molecular FormulaC35H28O11
Molecular Weight624.60 g/mol
Exact Mass624.16
IUPAC Name10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCOc1ccc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2
InChIInChI=1S/C35H28O11/c1-42-26-7-4-18(14-27(26)44-10-8-17-2-6-25-19(12-17)9-11-43-25)21-15-29(39)45-28-16-24(38)31-32(40)33(41)34(46-35(31)30(21)28)20-3-5-22(36)23(37)13-20/h2-7,12-14,16,21,36-38,41H,8-11,15H2,1H3
InChIKeyXLRHKPTXMXNAGC-UHFFFAOYSA-N
XLogP5.29
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 75492482) is 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2.
What is the InChIKey of 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is XLRHKPTXMXNAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O11/c1-42-26-7-4-18(14-27(26)44-10-8-17-2-6-25-19(12-17)9-11-43-25)21-15-29(39)45-28-16-24(38)31-32(40)33(41)34(46-35(31)30(21)28)20-3-5-22(36)23(37)13-20/h2-7,12-14,16,21,36-38,41H,8-11,15H2,1H3.
What are the key properties of 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 624.60 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 75492482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).