3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

C16H18O8 — CID 18604813

IUPAC3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCc1cc2ccc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2oc1=O
InChIInChI=1S/C16H18O8/c1-7-4-8-2-3-9(5-10(8)23-15(7)21)22-16-14(20)13(19)12(18)11(6-17)24-16/h2-5,11-14,16-20H,6H2,1H3/t11-,12+,13+,14-,16?/m1/s1
InChIKeyIHOQTLRTCNQDAZ-OFOQMZHDSA-N
MW338.31 g/mol
LogP-0.72
Rot. Bonds3

About 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 18604813) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID18604813
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCc1cc2ccc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2oc1=O
InChIInChI=1S/C16H18O8/c1-7-4-8-2-3-9(5-10(8)23-15(7)21)22-16-14(20)13(19)12(18)11(6-17)24-16/h2-5,11-14,16-20H,6H2,1H3/t11-,12+,13+,14-,16?/m1/s1
InChIKeyIHOQTLRTCNQDAZ-OFOQMZHDSA-N
XLogP-0.72
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 14961341
7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 90658607
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 165074173
N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
CID 12876174
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide
CID 156700342
7-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 131700671

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 18604813) is 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is Cc1cc2ccc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2oc1=O.
What is the InChIKey of 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is IHOQTLRTCNQDAZ-OFOQMZHDSA-N. The full InChI is InChI=1S/C16H18O8/c1-7-4-8-2-3-9(5-10(8)23-15(7)21)22-16-14(20)13(19)12(18)11(6-17)24-16/h2-5,11-14,16-20H,6H2,1H3/t11-,12+,13+,14-,16?/m1/s1.
What are the key properties of 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 338.31 g/mol, XLogP of -0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 18604813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).