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

C22H22O8 — CID 102017102

IUPAC7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
SMILESO=c1ccc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCc3ccccc3)cc2o1
InChIInChI=1S/C22H22O8/c23-10-17-19(25)20(26)21(27)22(30-17)14-8-13-6-7-18(24)29-15(13)9-16(14)28-11-12-4-2-1-3-5-12/h1-9,17,19-23,25-27H,10-11H2/t17-,19-,20+,21-,22+/m1/s1
InChIKeyQUKZWEQUWWNYGH-VOFPXKNKSA-N
MW414.41 g/mol
LogP0.89
Rot. Bonds5

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

7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one (PubChem CID 102017102) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
PubChem CID102017102
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
SMILESO=c1ccc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCc3ccccc3)cc2o1
InChIInChI=1S/C22H22O8/c23-10-17-19(25)20(26)21(27)22(30-17)14-8-13-6-7-18(24)29-15(13)9-16(14)28-11-12-4-2-1-3-5-12/h1-9,17,19-23,25-27H,10-11H2/t17-,19-,20+,21-,22+/m1/s1
InChIKeyQUKZWEQUWWNYGH-VOFPXKNKSA-N
XLogP0.89
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.89
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

7-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
CID 88741644
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
bis(7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one);trihydrate
CID 131675424
7-hydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate
CID 24747692
6-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxychromen-2-one
CID 124924117
sodium 2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-olate
CID 91617636
7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;prop-1-en-2-olate
CID 86737088
(2R,3S)-2-(2-hydroxypropan-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 163063758
6-phenylmethoxychromen-2-one
CID 59816113
1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 134833985
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723

Frequently Asked Questions

What is the IUPAC name of 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one?
The IUPAC name of 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one (CID 102017102) is 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one.
What is the SMILES notation for 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one?
The canonical SMILES for 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one is O=c1ccc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCc3ccccc3)cc2o1.
What is the InChIKey of 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one?
The InChIKey is QUKZWEQUWWNYGH-VOFPXKNKSA-N. The full InChI is InChI=1S/C22H22O8/c23-10-17-19(25)20(26)21(27)22(30-17)14-8-13-6-7-18(24)29-15(13)9-16(14)28-11-12-4-2-1-3-5-12/h1-9,17,19-23,25-27H,10-11H2/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one?
7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one has a molecular weight of 414.41 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one is sourced from PubChem (CID 102017102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).