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

C25H36O10 — CID 57268701

IUPAC7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCCCCCCCCCCOc1ccc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)oc2c1
InChIInChI=1S/C25H36O10/c1-2-3-4-5-6-7-8-9-12-32-15-10-11-16-17(13-15)33-24(31)23(19(16)27)35-25-22(30)21(29)20(28)18(14-26)34-25/h10-11,13,18,20-22,25-30H,2-9,12,14H2,1H3/t18-,20+,21+,22-,25+/m1/s1
InChIKeyJQRBKBICSKOAPP-INASXULFSA-N
MW496.55 g/mol
LogP2.20
Rot. Bonds13

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

7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 57268701) has the molecular formula C25H36O10 and a molecular weight of 496.55 g/mol. Its IUPAC name is 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID57268701
Molecular FormulaC25H36O10
Molecular Weight496.55 g/mol
Exact Mass496.23
IUPAC Name7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCCCCCCCCCCOc1ccc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)oc2c1
InChIInChI=1S/C25H36O10/c1-2-3-4-5-6-7-8-9-12-32-15-10-11-16-17(13-15)33-24(31)23(19(16)27)35-25-22(30)21(29)20(28)18(14-26)34-25/h10-11,13,18,20-22,25-30H,2-9,12,14H2,1H3/t18-,20+,21+,22-,25+/m1/s1
InChIKeyJQRBKBICSKOAPP-INASXULFSA-N
XLogP2.20
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecoxychromen-2-one
CID 57074226
4-hydroxy-3-octoxy-7-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735380
7-butoxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54300168
[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
3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54223884
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57230831
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(4-undecoxyphenyl)phenoxy]oxane-3,4,5-triol
CID 102054405
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
7-methoxy-4-phenylmethoxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54513316
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
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 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 57268701) is 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is CCCCCCCCCCOc1ccc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)oc2c1.
What is the InChIKey of 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is JQRBKBICSKOAPP-INASXULFSA-N. The full InChI is InChI=1S/C25H36O10/c1-2-3-4-5-6-7-8-9-12-32-15-10-11-16-17(13-15)33-24(31)23(19(16)27)35-25-22(30)21(29)20(28)18(14-26)34-25/h10-11,13,18,20-22,25-30H,2-9,12,14H2,1H3/t18-,20+,21+,22-,25+/m1/s1.
What are the key properties of 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 496.55 g/mol, XLogP of 2.20, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 57268701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).