2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol

C32H32O9 — CID 138112352

IUPAC2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
SMILESCCOC(c1ccc(O)c(OC)c1)C1c2cc(O)cc(O)c2C(c2ccc(O)c(OC)c2)C1c1cc(O)cc(O)c1
InChIInChI=1S/C32H32O9/c1-4-41-32(17-6-8-24(37)27(12-17)40-3)31-22-14-21(35)15-25(38)30(22)28(16-5-7-23(36)26(11-16)39-2)29(31)18-9-19(33)13-20(34)10-18/h5-15,28-29,31-38H,4H2,1-3H3
InChIKeyFBOBYSYFSCKMJM-UHFFFAOYSA-N
MW560.60 g/mol
LogP5.73
Rot. Bonds8

About 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol

2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol (PubChem CID 138112352) has the molecular formula C32H32O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol.

Molecular Properties

Compound Name2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
PubChem CID138112352
Molecular FormulaC32H32O9
Molecular Weight560.60 g/mol
Exact Mass560.20
IUPAC Name2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
SMILESCCOC(c1ccc(O)c(OC)c1)C1c2cc(O)cc(O)c2C(c2ccc(O)c(OC)c2)C1c1cc(O)cc(O)c1
InChIInChI=1S/C32H32O9/c1-4-41-32(17-6-8-24(37)27(12-17)40-3)31-22-14-21(35)15-25(38)30(22)28(16-5-7-23(36)26(11-16)39-2)29(31)18-9-19(33)13-20(34)10-18/h5-15,28-29,31-38H,4H2,1-3H3
InChIKeyFBOBYSYFSCKMJM-UHFFFAOYSA-N
XLogP5.73
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
CID 138966900
(1E,2R,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
CID 162918044
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610
(1R,3aS,4R,8bS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol
CID 162985338
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
CID 59502054
(1Z,2S,3S)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol
CID 53377786
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078
4-(butan-2-yloxymethyl)-2-methoxyphenol
CID 11206597
6,7-diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 78192297
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol?
The IUPAC name of 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol (CID 138112352) is 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol.
What is the SMILES notation for 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol?
The canonical SMILES for 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol is CCOC(c1ccc(O)c(OC)c1)C1c2cc(O)cc(O)c2C(c2ccc(O)c(OC)c2)C1c1cc(O)cc(O)c1.
What is the InChIKey of 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol?
The InChIKey is FBOBYSYFSCKMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O9/c1-4-41-32(17-6-8-24(37)27(12-17)40-3)31-22-14-21(35)15-25(38)30(22)28(16-5-7-23(36)26(11-16)39-2)29(31)18-9-19(33)13-20(34)10-18/h5-15,28-29,31-38H,4H2,1-3H3.
What are the key properties of 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol?
2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol has a molecular weight of 560.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxyphenyl)-1-[ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol is sourced from PubChem (CID 138112352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).