[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

C26H32O14 — CID 85130465

IUPAC[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
SMILESCc1c(O)c(C(=O)c2ccccc2)c(O)c(C2OC(CO)C(O)C(O)C2O)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H32O14/c1-9-15(29)13(16(30)10-5-3-2-4-6-10)19(33)14(25-22(36)20(34)17(31)11(7-27)38-25)24(9)40-26-23(37)21(35)18(32)12(8-28)39-26/h2-6,11-12,17-18,20-23,25-29,31-37H,7-8H2,1H3
InChIKeyOAVOMWNHUJNDFE-UHFFFAOYSA-N
MW568.53 g/mol
LogP-2.67
Rot. Bonds7

About [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

[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 (PubChem CID 85130465) has the molecular formula C26H32O14 and a molecular weight of 568.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID85130465
Molecular FormulaC26H32O14
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name[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
SMILESCc1c(O)c(C(=O)c2ccccc2)c(O)c(C2OC(CO)C(O)C(O)C2O)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H32O14/c1-9-15(29)13(16(30)10-5-3-2-4-6-10)19(33)14(25-22(36)20(34)17(31)11(7-27)38-25)24(9)40-26-23(37)21(35)18(32)12(8-28)39-26/h2-6,11-12,17-18,20-23,25-29,31-37H,7-8H2,1H3
InChIKeyOAVOMWNHUJNDFE-UHFFFAOYSA-N
XLogP-2.67
TPSA247.06 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 5-2.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

[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
[3,4-dihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 67128679
[6-(4-benzoyl-3,5-dihydroxy-2,6-dimethylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 85332839
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
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
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
1-phenyl-3-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione
CID 90657444
(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 162920074
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
(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 11796566
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(O)c(C(=O)c2ccccc2)c(O)c(C2OC(CO)C(O)C(O)C2O)c1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [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?
The InChIKey is OAVOMWNHUJNDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O14/c1-9-15(29)13(16(30)10-5-3-2-4-6-10)19(33)14(25-22(36)20(34)17(31)11(7-27)38-25)24(9)40-26-23(37)21(35)18(32)12(8-28)39-26/h2-6,11-12,17-18,20-23,25-29,31-37H,7-8H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 568.53 g/mol, XLogP of -2.67, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 85130465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).