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

C16H18O8 — CID 10472287

IUPAC7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2ccc3ccc(=O)oc3c2)O[C@@H]1CO
InChIInChI=1S/C16H18O8/c1-16(21)11(7-17)24-15(13(19)14(16)20)22-9-4-2-8-3-5-12(18)23-10(8)6-9/h2-6,11,13-15,17,19-21H,7H2,1H3/t11-,13-,14-,15-,16+/m1/s1
InChIKeyXGRAODOCDCMHBK-BTAUDXDXSA-N
MW338.31 g/mol
LogP-0.64
Rot. Bonds3

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

7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one (PubChem CID 10472287) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one
PubChem CID10472287
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2ccc3ccc(=O)oc3c2)O[C@@H]1CO
InChIInChI=1S/C16H18O8/c1-16(21)11(7-17)24-15(13(19)14(16)20)22-9-4-2-8-3-5-12(18)23-10(8)6-9/h2-6,11,13-15,17,19-21H,7H2,1H3/t11-,13-,14-,15-,16+/m1/s1
InChIKeyXGRAODOCDCMHBK-BTAUDXDXSA-N
XLogP-0.64
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 ≤ 5-0.64
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

(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 88510703
7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one
CID 87513147
7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
CID 163000882
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
CID 154828206
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
(2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 68986257
[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate
CID 88582950
3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 18604813
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
6-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxychromen-2-one
CID 124924117

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one?
The IUPAC name of 7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one (CID 10472287) is 7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one?
The canonical SMILES for 7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one is C[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2ccc3ccc(=O)oc3c2)O[C@@H]1CO.
What is the InChIKey of 7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one?
The InChIKey is XGRAODOCDCMHBK-BTAUDXDXSA-N. The full InChI is InChI=1S/C16H18O8/c1-16(21)11(7-17)24-15(13(19)14(16)20)22-9-4-2-8-3-5-12(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-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one?
7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one has a molecular weight of 338.31 g/mol, XLogP of -0.64, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 10472287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).