(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

C19H22O10 — CID 162954241

IUPAC(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
SMILESC[C@@](O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C19H22O10/c1-19(25,29-18-17(24)16(23)15(22)12(7-20)28-18)13-5-9-4-8-2-3-14(21)27-10(8)6-11(9)26-13/h2-4,6,12-13,15-18,20,22-25H,5,7H2,1H3/t12-,13+,15-,16-,17+,18+,19-/m1/s1
InChIKeyXLLCZCUXCFIKTJ-SDOGDRMBSA-N
MW410.38 g/mol
LogP-1.38
Rot. Bonds4

About (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

(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 (PubChem CID 162954241) has the molecular formula C19H22O10 and a molecular weight of 410.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162954241
Molecular FormulaC19H22O10
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name(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
SMILESC[C@@](O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C19H22O10/c1-19(25,29-18-17(24)16(23)15(22)12(7-20)28-18)13-5-9-4-8-2-3-14(21)27-10(8)6-11(9)26-13/h2-4,6,12-13,15-18,20,22-25H,5,7H2,1H3/t12-,13+,15-,16-,17+,18+,19-/m1/s1
InChIKeyXLLCZCUXCFIKTJ-SDOGDRMBSA-N
XLogP-1.38
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
(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
(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 26305
(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
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
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
7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
CID 162961091
2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl 2,3-dihydroxy-2-methylbutanoate
CID 163018446

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@](O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1.
What is the InChIKey of (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?
The InChIKey is XLLCZCUXCFIKTJ-SDOGDRMBSA-N. The full InChI is InChI=1S/C19H22O10/c1-19(25,29-18-17(24)16(23)15(22)12(7-20)28-18)13-5-9-4-8-2-3-14(21)27-10(8)6-11(9)26-13/h2-4,6,12-13,15-18,20,22-25H,5,7H2,1H3/t12-,13+,15-,16-,17+,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.38 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162954241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).