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

C18H26O9 — CID 162954788

IUPAC1-[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
SMILESCCCC(=O)c1c(O)c(C)c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H26O9/c1-4-5-9(20)11-13(22)7(2)12(21)8(3)17(11)27-18-16(25)15(24)14(23)10(6-19)26-18/h10,14-16,18-19,21-25H,4-6H2,1-3H3/t10-,14-,15+,16-,18+/m1/s1
InChIKeyVGSZPOWOYWCLRF-XFFNJLRVSA-N
MW386.40 g/mol
LogP-0.12
Rot. Bonds6

About 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

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 (PubChem CID 162954788) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162954788
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name1-[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
SMILESCCCC(=O)c1c(O)c(C)c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H26O9/c1-4-5-9(20)11-13(22)7(2)12(21)8(3)17(11)27-18-16(25)15(24)14(23)10(6-19)26-18/h10,14-16,18-19,21-25H,4-6H2,1-3H3/t10-,14-,15+,16-,18+/m1/s1
InChIKeyVGSZPOWOYWCLRF-XFFNJLRVSA-N
XLogP-0.12
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
[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-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]butan-1-one
CID 162829897
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
[(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
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10046424
(2R,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000931
(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10321753
[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
1-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one
CID 71765866
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)c1c(O)c(C)c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is VGSZPOWOYWCLRF-XFFNJLRVSA-N. The full InChI is InChI=1S/C18H26O9/c1-4-5-9(20)11-13(22)7(2)12(21)8(3)17(11)27-18-16(25)15(24)14(23)10(6-19)26-18/h10,14-16,18-19,21-25H,4-6H2,1-3H3/t10-,14-,15+,16-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.40 g/mol, XLogP of -0.12, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162954788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).