3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid

C29H28O13 — CID 162834503

IUPAC3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid
SMILESCOc1ccc2c(c1OC)OC1c3c(cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3-c3cccc(O)c3)OC(O)C21
InChIInChI=1S/C29H28O13/c1-37-16-7-6-14-19-25(41-23(14)24(16)38-2)18-15(11-4-3-5-12(30)8-11)9-13(10-17(18)40-28(19)36)39-29-22(33)20(31)21(32)26(42-29)27(34)35/h3-10,19-22,25-26,28-33,36H,1-2H3,(H,34,35)
InChIKeyFGZASTDNHBVHMF-UHFFFAOYSA-N
MW584.53 g/mol
LogP1.28
Rot. Bonds6

About 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid (PubChem CID 162834503) has the molecular formula C29H28O13 and a molecular weight of 584.53 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid
PubChem CID162834503
Molecular FormulaC29H28O13
Molecular Weight584.53 g/mol
Exact Mass584.15
IUPAC Name3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid
SMILESCOc1ccc2c(c1OC)OC1c3c(cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3-c3cccc(O)c3)OC(O)C21
InChIInChI=1S/C29H28O13/c1-37-16-7-6-14-19-25(41-23(14)24(16)38-2)18-15(11-4-3-5-12(30)8-11)9-13(10-17(18)40-28(19)36)39-29-22(33)20(31)21(32)26(42-29)27(34)35/h3-10,19-22,25-26,28-33,36H,1-2H3,(H,34,35)
InChIKeyFGZASTDNHBVHMF-UHFFFAOYSA-N
XLogP1.28
TPSA193.83 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[[(6aR,11aR)-9,10-dimethoxy-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162837164
6-[(9,10-dimethoxy-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162837162
3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid
CID 162835673
(2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162835674
(2S,3S,4S,5R,6R)-6-[[(6aR,11aS)-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163095693
(2S,3S,4S,5R,6R)-6-[[(6aR,11aS)-7-(2-hydroxyethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162827949
(1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid
CID 163086114
(2S,3S,4S,5R,6S)-6-[[(6aR,11aR)-7-(2-hydroxyethyl)-10-methoxy-9-[(3-methylbutylamino)methoxy]-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162827737
3-[2,2-diamino-1-[6-[1-(6-amino-3-pyridinyl)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 162905645
6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115190
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 154699992
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid (CID 162834503) is 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid is COc1ccc2c(c1OC)OC1c3c(cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3-c3cccc(O)c3)OC(O)C21.
What is the InChIKey of 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid?
The InChIKey is FGZASTDNHBVHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O13/c1-37-16-7-6-14-19-25(41-23(14)24(16)38-2)18-15(11-4-3-5-12(30)8-11)9-13(10-17(18)40-28(19)36)39-29-22(33)20(31)21(32)26(42-29)27(34)35/h3-10,19-22,25-26,28-33,36H,1-2H3,(H,34,35).
What are the key properties of 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 584.53 g/mol, XLogP of 1.28, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 162834503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).