(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

C20H24O10 — CID 163063758

IUPAC(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
SMILESCC(C)(O)[C@@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H24O10/c1-20(2,26)18-17(30-19-16(25)15(24)14(23)12(7-21)29-19)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15+,16-,17+,18-,19-/m1/s1
InChIKeyHGHSJJSYVZPIAW-IJHGJELISA-N
MW424.40 g/mol
LogP-0.82
Rot. Bonds4

About (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

(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 (PubChem CID 163063758) has the molecular formula C20H24O10 and a molecular weight of 424.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163063758
Molecular FormulaC20H24O10
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Name(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
SMILESCC(C)(O)[C@@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H24O10/c1-20(2,26)18-17(30-19-16(25)15(24)14(23)12(7-21)29-19)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15+,16-,17+,18-,19-/m1/s1
InChIKeyHGHSJJSYVZPIAW-IJHGJELISA-N
XLogP-0.82
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R,3R)-2-[(1R,2S)-1,2-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yl]-3-hydroxy-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 162805829
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
2-[1-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 162954239
(2S)-2-[(1R)-1-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 162954241
(2R)-2-[2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 163010281
(2R)-2-[(2S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 163084405
7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
CID 162961091
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)[C@@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is HGHSJJSYVZPIAW-IJHGJELISA-N. The full InChI is InChI=1S/C20H24O10/c1-20(2,26)18-17(30-19-16(25)15(24)14(23)12(7-21)29-19)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15+,16-,17+,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.40 g/mol, XLogP of -0.82, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163063758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).