[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

C26H32O14 — CID 91253079

IUPAC[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
SMILESCc1c(O)c(C(=O)c2ccccc2)c(O)c([C@@]2(O)[C@H](O)[C@@H](CO)OC[C@@H]2O)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H32O14/c1-10-17(30)15(18(31)11-5-3-2-4-6-11)20(33)16(26(37)14(29)9-38-13(8-28)24(26)36)23(10)40-25-22(35)21(34)19(32)12(7-27)39-25/h2-6,12-14,19,21-22,24-25,27-30,32-37H,7-9H2,1H3/t12-,13-,14+,19-,21+,22-,24-,25-,26-/m1/s1
InChIKeyBNUVNRVNIMUIAK-DZSGGEROSA-N
MW568.53 g/mol
LogP-2.88
Rot. Bonds7

About [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

[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 (PubChem CID 91253079) has the molecular formula C26H32O14 and a molecular weight of 568.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91253079
Molecular FormulaC26H32O14
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name[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
SMILESCc1c(O)c(C(=O)c2ccccc2)c(O)c([C@@]2(O)[C@H](O)[C@@H](CO)OC[C@@H]2O)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H32O14/c1-10-17(30)15(18(31)11-5-3-2-4-6-11)20(33)16(26(37)14(29)9-38-13(8-28)24(26)36)23(10)40-25-22(35)21(34)19(32)12(7-27)39-25/h2-6,12-14,19,21-22,24-25,27-30,32-37H,7-9H2,1H3/t12-,13-,14+,19-,21+,22-,24-,25-,26-/m1/s1
InChIKeyBNUVNRVNIMUIAK-DZSGGEROSA-N
XLogP-2.88
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 ≤ 5-2.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze [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 with MolForge

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Related Compounds

[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
[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
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
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
[(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 163104347
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,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134723840
[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzenecarboperoxoate
CID 174313829
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(O)c(C(=O)c2ccccc2)c(O)c([C@@]2(O)[C@H](O)[C@@H](CO)OC[C@@H]2O)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [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?
The InChIKey is BNUVNRVNIMUIAK-DZSGGEROSA-N. The full InChI is InChI=1S/C26H32O14/c1-10-17(30)15(18(31)11-5-3-2-4-6-11)20(33)16(26(37)14(29)9-38-13(8-28)24(26)36)23(10)40-25-22(35)21(34)19(32)12(7-27)39-25/h2-6,12-14,19,21-22,24-25,27-30,32-37H,7-9H2,1H3/t12-,13-,14+,19-,21+,22-,24-,25-,26-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 568.53 g/mol, XLogP of -2.88, 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-[(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 is sourced from PubChem (CID 91253079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).