6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one

C26H26O15 — CID 58178392

IUPAC6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one
SMILESCc1cc2c(cc1O)C1(OC3=C(O1)C(C(O)CO)OC3=O)c1c(cc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O)O2
InChIInChI=1S/C26H26O15/c1-7-2-12-8(3-9(7)29)26(40-23-21(11(31)5-27)39-25(36)24(23)41-26)16-13(37-12)4-10(30)15(18(16)33)22-20(35)19(34)17(32)14(6-28)38-22/h2-4,11,14,17,19-22,27-35H,5-6H2,1H3/t11?,14-,17-,19+,20-,21?,22?,26?/m1/s1
InChIKeyAXCVOZKYKNBIPH-OGTHWSTNSA-N
MW578.48 g/mol
LogP-1.53
Rot. Bonds4

About 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one

6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one (PubChem CID 58178392) has the molecular formula C26H26O15 and a molecular weight of 578.48 g/mol. Its IUPAC name is 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one.

Molecular Properties

Compound Name6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one
PubChem CID58178392
Molecular FormulaC26H26O15
Molecular Weight578.48 g/mol
Exact Mass578.13
IUPAC Name6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one
SMILESCc1cc2c(cc1O)C1(OC3=C(O1)C(C(O)CO)OC3=O)c1c(cc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O)O2
InChIInChI=1S/C26H26O15/c1-7-2-12-8(3-9(7)29)26(40-23-21(11(31)5-27)39-25(36)24(23)41-26)16-13(37-12)4-10(30)15(18(16)33)22-20(35)19(34)17(32)14(6-28)38-22/h2-4,11,14,17,19-22,27-35H,5-6H2,1H3/t11?,14-,17-,19+,20-,21?,22?,26?/m1/s1
InChIKeyAXCVOZKYKNBIPH-OGTHWSTNSA-N
XLogP-1.53
TPSA245.29 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.48
LogP ≤ 5-1.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one with MolForge

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Related Compounds

9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol
CID 132514063
6-(1,2-dihydroxyethyl)-2-(2,4-dihydroxyphenyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one
CID 25069022
(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 124871884
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 21155689
(2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 24871934
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 54713602
2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 70821427
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol
CID 152624756
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 54690731
(3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 163047816
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 74977373
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54721902

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one?
The IUPAC name of 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one (CID 58178392) is 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one.
What is the SMILES notation for 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one?
The canonical SMILES for 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one is Cc1cc2c(cc1O)C1(OC3=C(O1)C(C(O)CO)OC3=O)c1c(cc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O)O2.
What is the InChIKey of 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one?
The InChIKey is AXCVOZKYKNBIPH-OGTHWSTNSA-N. The full InChI is InChI=1S/C26H26O15/c1-7-2-12-8(3-9(7)29)26(40-23-21(11(31)5-27)39-25(36)24(23)41-26)16-13(37-12)4-10(30)15(18(16)33)22-20(35)19(34)17(32)14(6-28)38-22/h2-4,11,14,17,19-22,27-35H,5-6H2,1H3/t11?,14-,17-,19+,20-,21?,22?,26?/m1/s1.
What are the key properties of 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one?
6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one has a molecular weight of 578.48 g/mol, XLogP of -1.53, 4 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxyethyl)-1',3',7'-trihydroxy-6'-methyl-2'-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[6H-furo[3,4-d][1,3]dioxole-2,9'-xanthene]-4-one is sourced from PubChem (CID 58178392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).