(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

C22H24O10 — CID 162930691

IUPAC(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
SMILESCOc1ccc2c(c1O)OC[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H]21
InChIInChI=1S/C22H24O10/c1-28-13-5-4-11-20-12(8-29-21(11)17(13)25)10-3-2-9(6-14(10)31-20)30-22-19(27)18(26)16(24)15(7-23)32-22/h2-6,12,15-16,18-20,22-27H,7-8H2,1H3/t12-,15+,16+,18-,19+,20-,22+/m1/s1
InChIKeyWRUJFZYOVOGFNZ-HVBGNQLCSA-N
MW448.42 g/mol
LogP0.19
Rot. Bonds4

About (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

(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 (PubChem CID 162930691) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162930691
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name(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
SMILESCOc1ccc2c(c1O)OC[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H]21
InChIInChI=1S/C22H24O10/c1-28-13-5-4-11-20-12(8-29-21(11)17(13)25)10-3-2-9(6-14(10)31-20)30-22-19(27)18(26)16(24)15(7-23)32-22/h2-6,12,15-16,18-20,22-27H,7-8H2,1H3/t12-,15+,16+,18-,19+,20-,22+/m1/s1
InChIKeyWRUJFZYOVOGFNZ-HVBGNQLCSA-N
XLogP0.19
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(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
(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
(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
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1O)OC[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H]21.
What is the InChIKey of (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?
The InChIKey is WRUJFZYOVOGFNZ-HVBGNQLCSA-N. The full InChI is InChI=1S/C22H24O10/c1-28-13-5-4-11-20-12(8-29-21(11)17(13)25)10-3-2-9(6-14(10)31-20)30-22-19(27)18(26)16(24)15(7-23)32-22/h2-6,12,15-16,18-20,22-27H,7-8H2,1H3/t12-,15+,16+,18-,19+,20-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.42 g/mol, XLogP of 0.19, 4 rotatable bonds, 5 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)-4-hydroxy-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162930691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).