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

C25H38O13 — CID 163037129

IUPAC1-[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
SMILESCCC(C)C(=O)c1c(O)c(C)c(O)c(C)c1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C25H38O13/c1-6-8(2)14(26)13-16(28)9(3)15(27)10(4)23(13)38-25-22(34)20(32)18(30)12(37-25)7-35-24-21(33)19(31)17(29)11(5)36-24/h8,11-12,17-22,24-25,27-34H,6-7H2,1-5H3
InChIKeyBHJACXRCFCZATN-UHFFFAOYSA-N
MW546.57 g/mol
LogP-1.03
Rot. Bonds8

About 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

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 (PubChem CID 163037129) has the molecular formula C25H38O13 and a molecular weight of 546.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID163037129
Molecular FormulaC25H38O13
Molecular Weight546.57 g/mol
Exact Mass546.23
IUPAC Name1-[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
SMILESCCC(C)C(=O)c1c(O)c(C)c(O)c(C)c1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C25H38O13/c1-6-8(2)14(26)13-16(28)9(3)15(27)10(4)23(13)38-25-22(34)20(32)18(30)12(37-25)7-35-24-21(33)19(31)17(29)11(5)36-24/h8,11-12,17-22,24-25,27-34H,6-7H2,1-5H3
InChIKeyBHJACXRCFCZATN-UHFFFAOYSA-N
XLogP-1.03
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 5-1.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

[(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
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
2-[[3,4-dihydroxy-5-[(2S,3S)-3-methylpentan-2-yl]oxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162704967
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
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162930745
1-[1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 101203815
1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
CID 86131433
1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162926415
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(trideuteriomethoxy)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 169440899
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
CID 5323592
1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162905211
1,2,3,6-tetramethoxy-7-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162997714

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(=O)c1c(O)c(C)c(O)c(C)c1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is BHJACXRCFCZATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O13/c1-6-8(2)14(26)13-16(28)9(3)15(27)10(4)23(13)38-25-22(34)20(32)18(30)12(37-25)7-35-24-21(33)19(31)17(29)11(5)36-24/h8,11-12,17-22,24-25,27-34H,6-7H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 546.57 g/mol, XLogP of -1.03, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163037129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).