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

C22H22O10 — CID 54223884

IUPAC3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESO=c1oc2cc(OCc3ccccc3)ccc2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C22H22O10/c23-9-15-16(24)17(25)18(26)22(31-15)32-20-13-7-6-12(8-14(13)30-21(28)19(20)27)29-10-11-4-2-1-3-5-11/h1-8,15-18,22-27H,9-10H2/t15-,16+,17+,18-,22+/m1/s1
InChIKeyQEMXBNUAMQDRES-RSVWRCHESA-N
MW446.41 g/mol
LogP0.26
Rot. Bonds6

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

3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 54223884) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID54223884
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESO=c1oc2cc(OCc3ccccc3)ccc2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C22H22O10/c23-9-15-16(24)17(25)18(26)22(31-15)32-20-13-7-6-12(8-14(13)30-21(28)19(20)27)29-10-11-4-2-1-3-5-11/h1-8,15-18,22-27H,9-10H2/t15-,16+,17+,18-,22+/m1/s1
InChIKeyQEMXBNUAMQDRES-RSVWRCHESA-N
XLogP0.26
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54300168
7-methoxy-4-phenylmethoxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54513316
[4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate
CID 57076949
7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57268701
9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
CID 159010341
[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54059710
3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162821885
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268
4-hydroxy-3-octoxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735377
4-hydroxy-3-octoxy-7-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735380
4-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecoxychromen-2-one
CID 57074226
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 54223884) is 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is O=c1oc2cc(OCc3ccccc3)ccc2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1O.
What is the InChIKey of 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is QEMXBNUAMQDRES-RSVWRCHESA-N. The full InChI is InChI=1S/C22H22O10/c23-9-15-16(24)17(25)18(26)22(31-15)32-20-13-7-6-12(8-14(13)30-21(28)19(20)27)29-10-11-4-2-1-3-5-11/h1-8,15-18,22-27H,9-10H2/t15-,16+,17+,18-,22+/m1/s1.
What are the key properties of 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 446.41 g/mol, XLogP of 0.26, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 54223884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).