7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one

C16H18O8 — CID 87513147

IUPAC7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one
SMILESCO[C@@H]1O[C@H](CO)[C@@](O)(c2ccc3ccc(=O)oc3c2)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18O8/c1-22-15-13(19)14(20)16(21,11(7-17)24-15)9-4-2-8-3-5-12(18)23-10(8)6-9/h2-6,11,13-15,17,19-21H,7H2,1H3/t11-,13-,14-,15-,16+/m1/s1
InChIKeyQABOLBIHDGWWSA-BTAUDXDXSA-N
MW338.31 g/mol
LogP-0.93
Rot. Bonds3

About 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one

7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one (PubChem CID 87513147) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one.

Molecular Properties

Compound Name7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one
PubChem CID87513147
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one
SMILESCO[C@@H]1O[C@H](CO)[C@@](O)(c2ccc3ccc(=O)oc3c2)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18O8/c1-22-15-13(19)14(20)16(21,11(7-17)24-15)9-4-2-8-3-5-12(18)23-10(8)6-9/h2-6,11,13-15,17,19-21H,7H2,1H3/t11-,13-,14-,15-,16+/m1/s1
InChIKeyQABOLBIHDGWWSA-BTAUDXDXSA-N
XLogP-0.93
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 ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one?
The IUPAC name of 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one (CID 87513147) is 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one.
What is the SMILES notation for 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one?
The canonical SMILES for 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one is CO[C@@H]1O[C@H](CO)[C@@](O)(c2ccc3ccc(=O)oc3c2)[C@H](O)[C@H]1O.
What is the InChIKey of 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one?
The InChIKey is QABOLBIHDGWWSA-BTAUDXDXSA-N. The full InChI is InChI=1S/C16H18O8/c1-22-15-13(19)14(20)16(21,11(7-17)24-15)9-4-2-8-3-5-12(18)23-10(8)6-9/h2-6,11,13-15,17,19-21H,7H2,1H3/t11-,13-,14-,15-,16+/m1/s1.
What are the key properties of 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one?
7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one has a molecular weight of 338.31 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one is sourced from PubChem (CID 87513147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).