(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

C23H26O10 — CID 124915475

IUPAC(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
SMILESCOc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21
InChIInChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13-,16+,17+,18-,19+,20-,23+/m1/s1
InChIKeyPCIXSTFFMHVOMF-UYYDWNGMSA-N
MW462.45 g/mol
LogP0.49
Rot. Bonds5

About (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

(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 (PubChem CID 124915475) has the molecular formula C23H26O10 and a molecular weight of 462.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124915475
Molecular FormulaC23H26O10
Molecular Weight462.45 g/mol
Exact Mass462.15
IUPAC Name(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
SMILESCOc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21
InChIInChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13-,16+,17+,18-,19+,20-,23+/m1/s1
InChIKeyPCIXSTFFMHVOMF-UYYDWNGMSA-N
XLogP0.49
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-4-hydroxy-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162930691
(3S,4R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
CID 156620270
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
CID 162993591
(2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15689653
(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
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
(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,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
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol
CID 162981019
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6S,6aS)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125395590
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aS,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162833092

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21.
What is the InChIKey of (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?
The InChIKey is PCIXSTFFMHVOMF-UYYDWNGMSA-N. The full InChI is InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13-,16+,17+,18-,19+,20-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.45 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124915475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).