4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one

C17H24O12 — CID 162950644

IUPAC4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one
SMILESCC1(CO)COC(OCC2OC(Oc3c(O)ccoc3=O)C(O)C(O)C2O)C1O
InChIInChI=1S/C17H24O12/c1-17(5-18)6-27-16(13(17)23)26-4-8-9(20)10(21)11(22)15(28-8)29-12-7(19)2-3-25-14(12)24/h2-3,8-11,13,15-16,18-23H,4-6H2,1H3
InChIKeyRSLKAXUADONWOQ-UHFFFAOYSA-N
MW420.37 g/mol
LogP-2.74
Rot. Bonds6

About 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one

4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one (PubChem CID 162950644) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one
PubChem CID162950644
Molecular FormulaC17H24O12
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Name4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one
SMILESCC1(CO)COC(OCC2OC(Oc3c(O)ccoc3=O)C(O)C(O)C2O)C1O
InChIInChI=1S/C17H24O12/c1-17(5-18)6-27-16(13(17)23)26-4-8-9(20)10(21)11(22)15(28-8)29-12-7(19)2-3-25-14(12)24/h2-3,8-11,13,15-16,18-23H,4-6H2,1H3
InChIKeyRSLKAXUADONWOQ-UHFFFAOYSA-N
XLogP-2.74
TPSA188.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.37
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one
CID 72972332
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999203
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999204
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromen-2-one
CID 102422543
3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid
CID 162932254
3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 101450365
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 16724599
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 637312
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 101252067
(2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 22297555
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol
CID 23872104
(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one?
The IUPAC name of 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one (CID 162950644) is 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one?
The canonical SMILES for 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one is CC1(CO)COC(OCC2OC(Oc3c(O)ccoc3=O)C(O)C(O)C2O)C1O.
What is the InChIKey of 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one?
The InChIKey is RSLKAXUADONWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O12/c1-17(5-18)6-27-16(13(17)23)26-4-8-9(20)10(21)11(22)15(28-8)29-12-7(19)2-3-25-14(12)24/h2-3,8-11,13,15-16,18-23H,4-6H2,1H3.
What are the key properties of 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one?
4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one has a molecular weight of 420.37 g/mol, XLogP of -2.74, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one is sourced from PubChem (CID 162950644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).