1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one

C25H38O14 — CID 163026923

IUPAC1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one
SMILESCc1c(O)c(C(=O)CC(C)C)c(OC2OC(CO)C(O)C(O)C2O)c(C)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C25H38O14/c1-8(2)5-11(28)14-15(29)9(3)22(38-24-20(34)18(32)16(30)12(6-26)36-24)10(4)23(14)39-25-21(35)19(33)17(31)13(7-27)37-25/h8,12-13,16-21,24-27,29-35H,5-7H2,1-4H3
InChIKeyCPVGXHVGSMWMLQ-UHFFFAOYSA-N
MW562.57 g/mol
LogP-2.40
Rot. Bonds9

About 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one

1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one (PubChem CID 163026923) has the molecular formula C25H38O14 and a molecular weight of 562.57 g/mol. Its IUPAC name is 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one
PubChem CID163026923
Molecular FormulaC25H38O14
Molecular Weight562.57 g/mol
Exact Mass562.23
IUPAC Name1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one
SMILESCc1c(O)c(C(=O)CC(C)C)c(OC2OC(CO)C(O)C(O)C2O)c(C)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C25H38O14/c1-8(2)5-11(28)14-15(29)9(3)22(38-24-20(34)18(32)16(30)12(6-26)36-24)10(4)23(14)39-25-21(35)19(33)17(31)13(7-27)37-25/h8,12-13,16-21,24-27,29-35H,5-7H2,1-4H3
InChIKeyCPVGXHVGSMWMLQ-UHFFFAOYSA-N
XLogP-2.40
TPSA236.06 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 5-2.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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Related Compounds

1-[2,4-dihydroxy-3,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one
CID 162954788
1-[2,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
CID 11417410
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163104433
[2,6-dihydroxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 85130465
1-[2,4-dihydroxy-3,5-dimethyl-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
CID 163037129
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
[2,6-dihydroxy-3-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 91253079
(2S)-5-hydroxy-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 71521564
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-methylpropoxy)oxolane-3,4-diol
CID 123699386
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one (CID 163026923) is 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one is Cc1c(O)c(C(=O)CC(C)C)c(OC2OC(CO)C(O)C(O)C2O)c(C)c1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one?
The InChIKey is CPVGXHVGSMWMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O14/c1-8(2)5-11(28)14-15(29)9(3)22(38-24-20(34)18(32)16(30)12(6-26)36-24)10(4)23(14)39-25-21(35)19(33)17(31)13(7-27)37-25/h8,12-13,16-21,24-27,29-35H,5-7H2,1-4H3.
What are the key properties of 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one has a molecular weight of 562.57 g/mol, XLogP of -2.40, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 163026923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).