1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone

C28H42O17 — CID 165079829

IUPAC1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H42O17/c1-10(32)11-3-4-13(14(5-11)40-2)41-15-6-12(7-29)18(33)26(45-28-24(39)22(37)20(35)17(9-31)43-28)25(15)44-27-23(38)21(36)19(34)16(8-30)42-27/h3-5,12,15-31,33-39H,6-9H2,1-2H3/t12-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+/m1/s1
InChIKeyLEVAGEKBLGSAQU-UTASZZERSA-N
MW650.63 g/mol
LogP-4.61
Rot. Bonds11

About 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone

1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone (PubChem CID 165079829) has the molecular formula C28H42O17 and a molecular weight of 650.63 g/mol. Its IUPAC name is 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone
PubChem CID165079829
Molecular FormulaC28H42O17
Molecular Weight650.63 g/mol
Exact Mass650.24
IUPAC Name1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H42O17/c1-10(32)11-3-4-13(14(5-11)40-2)41-15-6-12(7-29)18(33)26(45-28-24(39)22(37)20(35)17(9-31)43-28)25(15)44-27-23(38)21(36)19(34)16(8-30)42-27/h3-5,12,15-31,33-39H,6-9H2,1-2H3/t12-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+/m1/s1
InChIKeyLEVAGEKBLGSAQU-UTASZZERSA-N
XLogP-4.61
TPSA274.75 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 5-4.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Analyze 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
N-[(2S,3S,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435535
N-[(2S,3R,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435534
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
1-[3-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 85134319
2-(hydroxymethyl)-6-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
CID 59330763
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
CID 147428342
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone (CID 165079829) is 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone?
The InChIKey is LEVAGEKBLGSAQU-UTASZZERSA-N. The full InChI is InChI=1S/C28H42O17/c1-10(32)11-3-4-13(14(5-11)40-2)41-15-6-12(7-29)18(33)26(45-28-24(39)22(37)20(35)17(9-31)43-28)25(15)44-27-23(38)21(36)19(34)16(8-30)42-27/h3-5,12,15-31,33-39H,6-9H2,1-2H3/t12-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+/m1/s1.
What are the key properties of 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone?
1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone has a molecular weight of 650.63 g/mol, XLogP of -4.61, 11 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone is sourced from PubChem (CID 165079829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).