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

C29H28O11 — CID 162837162

IUPAC6-[(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
SMILESCOc1ccc2c(c1OC)OC1c3c(cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3-c3ccccc3)OCC21
InChIInChI=1S/C29H28O11/c1-35-18-9-8-15-17-12-37-19-11-14(38-29-23(32)21(30)22(31)27(40-29)28(33)34)10-16(13-6-4-3-5-7-13)20(19)24(17)39-25(15)26(18)36-2/h3-11,17,21-24,27,29-32H,12H2,1-2H3,(H,33,34)
InChIKeyBCJBKKRTCJUIMA-UHFFFAOYSA-N
MW552.53 g/mol
LogP2.25
Rot. Bonds6

About 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

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 (PubChem CID 162837162) has the molecular formula C29H28O11 and a molecular weight of 552.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID162837162
Molecular FormulaC29H28O11
Molecular Weight552.53 g/mol
Exact Mass552.16
IUPAC Name6-[(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
SMILESCOc1ccc2c(c1OC)OC1c3c(cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3-c3ccccc3)OCC21
InChIInChI=1S/C29H28O11/c1-35-18-9-8-15-17-12-37-19-11-14(38-29-23(32)21(30)22(31)27(40-29)28(33)34)10-16(13-6-4-3-5-7-13)20(19)24(17)39-25(15)26(18)36-2/h3-11,17,21-24,27,29-32H,12H2,1-2H3,(H,33,34)
InChIKeyBCJBKKRTCJUIMA-UHFFFAOYSA-N
XLogP2.25
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 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
(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
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
(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
(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
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124915475
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)-6-[2,6-dimethoxy-3-[(3S)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163023777
3-[[6-[[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163178950
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1OC)OC1c3c(cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3-c3ccccc3)OCC21.
What is the InChIKey of 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?
The InChIKey is BCJBKKRTCJUIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O11/c1-35-18-9-8-15-17-12-37-19-11-14(38-29-23(32)21(30)22(31)27(40-29)28(33)34)10-16(13-6-4-3-5-7-13)20(19)24(17)39-25(15)26(18)36-2/h3-11,17,21-24,27,29-32H,12H2,1-2H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 552.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162837162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).