(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one

C13H18O7 — CID 118952443

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
SMILESCOc1ccccc1C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H18O7/c1-20-9-5-3-2-4-7(9)10(16)12(18)13(19)11(17)8(15)6-14/h2-5,8,11-15,17-19H,6H2,1H3/t8-,11-,12+,13+/m1/s1
InChIKeyNTEWFOKSBGBMPM-KMLBCRHOSA-N
MW286.28 g/mol
LogP-1.69
Rot. Bonds7

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one (PubChem CID 118952443) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
PubChem CID118952443
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
SMILESCOc1ccccc1C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H18O7/c1-20-9-5-3-2-4-7(9)10(16)12(18)13(19)11(17)8(15)6-14/h2-5,8,11-15,17-19H,6H2,1H3/t8-,11-,12+,13+/m1/s1
InChIKeyNTEWFOKSBGBMPM-KMLBCRHOSA-N
XLogP-1.69
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one with MolForge

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Related Compounds

(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate
CID 174531391
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 101235083
(2R)-2-hydroxy-1,5-bis(2-methoxyphenyl)pentane-1,5-dione
CID 11738943
(2R)-2-hydroxy-1-(2-methoxyphenyl)hexane-1,5-dione
CID 101179657
2-amino-1-(2-methoxyphenyl)-4-methylpentan-1-one
CID 75357386
2-methoxy-3-(2-methoxyphenyl)-3-oxopropanoic acid
CID 54172457
(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-(2-phenylethyl)hexanamide
CID 92529727

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one (CID 118952443) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one is COc1ccccc1C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one?
The InChIKey is NTEWFOKSBGBMPM-KMLBCRHOSA-N. The full InChI is InChI=1S/C13H18O7/c1-20-9-5-3-2-4-7(9)10(16)12(18)13(19)11(17)8(15)6-14/h2-5,8,11-15,17-19H,6H2,1H3/t8-,11-,12+,13+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one has a molecular weight of 286.28 g/mol, XLogP of -1.69, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 118952443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).