9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one

C18H18O9 — CID 87896637

IUPAC9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one
SMILESCOc1c2occc2cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)oc12
InChIInChI=1S/C18H18O9/c1-24-17-14-7(2-3-25-14)4-8-5-9(18(23)27-15(8)17)16-13(22)12(21)11(20)10(6-19)26-16/h2-5,10-13,16,19-22H,6H2,1H3/t10-,11-,12+,13-,16?/m1/s1
InChIKeyDLZPIVYVHDACBH-QEUOUSRZSA-N
MW378.33 g/mol
LogP0.06
Rot. Bonds3

About 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one

9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one (PubChem CID 87896637) has the molecular formula C18H18O9 and a molecular weight of 378.33 g/mol. Its IUPAC name is 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one
PubChem CID87896637
Molecular FormulaC18H18O9
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one
SMILESCOc1c2occc2cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)oc12
InChIInChI=1S/C18H18O9/c1-24-17-14-7(2-3-25-14)4-8-5-9(18(23)27-15(8)17)16-13(22)12(21)11(20)10(6-19)26-16/h2-5,10-13,16,19-22H,6H2,1H3/t10-,11-,12+,13-,16?/m1/s1
InChIKeyDLZPIVYVHDACBH-QEUOUSRZSA-N
XLogP0.06
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6,9-dimethoxyfuro[3,2-g]chromen-7-one
CID 162954725
7-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
CID 88741644
9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
CID 162890113
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 21161135
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 91048466
1-[2,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 59974727
1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936064
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
6-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one
CID 154497261
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 45359692

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one (CID 87896637) is 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one is COc1c2occc2cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)oc12.
What is the InChIKey of 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one?
The InChIKey is DLZPIVYVHDACBH-QEUOUSRZSA-N. The full InChI is InChI=1S/C18H18O9/c1-24-17-14-7(2-3-25-14)4-8-5-9(18(23)27-15(8)17)16-13(22)12(21)11(20)10(6-19)26-16/h2-5,10-13,16,19-22H,6H2,1H3/t10-,11-,12+,13-,16?/m1/s1.
What are the key properties of 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one?
9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one has a molecular weight of 378.33 g/mol, XLogP of 0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 87896637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).