4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

C26H36O16 — CID 68507115

IUPAC4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILESCOc1c2occc2c(OC)c2c(=O)cc(C)oc12.OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C14H12O5.C12H24O11/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-6H,1-3H3;4-21H,1-3H2/t;4-,5+,6+,7+,8-,9-,10+,11+,12-/m.0/s1
InChIKeyNGMMBXFWOMLCTE-LPHVUQTDSA-N
MW604.56 g/mol
LogP-2.90
Rot. Bonds10

About 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol

4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol (PubChem CID 68507115) has the molecular formula C26H36O16 and a molecular weight of 604.56 g/mol. Its IUPAC name is 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol.

Molecular Properties

Compound Name4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
PubChem CID68507115
Molecular FormulaC26H36O16
Molecular Weight604.56 g/mol
Exact Mass604.20
IUPAC Name4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILESCOc1c2occc2c(OC)c2c(=O)cc(C)oc12.OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C14H12O5.C12H24O11/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-6H,1-3H3;4-21H,1-3H2/t;4-,5+,6+,7+,8-,9-,10+,11+,12-/m.0/s1
InChIKeyNGMMBXFWOMLCTE-LPHVUQTDSA-N
XLogP-2.90
TPSA262.34 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 5-2.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol with MolForge

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Related Compounds

(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(114C)hexanal
CID 90473893
(2R,3S,4R,5S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
CID 147102507
7-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
CID 102120190
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 67636797
(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 54186133
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 171126305
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 5288441
(3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 123896129

Frequently Asked Questions

What is the IUPAC name of 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol?
The IUPAC name of 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol (CID 68507115) is 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol.
What is the SMILES notation for 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol?
The canonical SMILES for 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol is COc1c2occc2c(OC)c2c(=O)cc(C)oc12.OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol?
The InChIKey is NGMMBXFWOMLCTE-LPHVUQTDSA-N. The full InChI is InChI=1S/C14H12O5.C12H24O11/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-6H,1-3H3;4-21H,1-3H2/t;4-,5+,6+,7+,8-,9-,10+,11+,12-/m.0/s1.
What are the key properties of 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol?
4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol has a molecular weight of 604.56 g/mol, XLogP of -2.90, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol is sourced from PubChem (CID 68507115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).