(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one

C13H18O6 — CID 54041421

IUPAC(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one
SMILESCOC(C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C13H18O6/c1-19-13(8-5-3-2-4-6-8)12(18)11(17)10(16)9(15)7-14/h2-6,9-11,13-17H,7H2,1H3/t9-,10+,11-,13?/m1/s1
InChIKeyLMPMBWJSPDBRNW-YIVACMHISA-N
MW270.28 g/mol
LogP-0.98
Rot. Bonds7

About (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one

(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one (PubChem CID 54041421) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one
PubChem CID54041421
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one
SMILESCOC(C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C13H18O6/c1-19-13(8-5-3-2-4-6-8)12(18)11(17)10(16)9(15)7-14/h2-6,9-11,13-17H,7H2,1H3/t9-,10+,11-,13?/m1/s1
InChIKeyLMPMBWJSPDBRNW-YIVACMHISA-N
XLogP-0.98
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-1-methoxy-1-phenylpentan-2-one
CID 116751408
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
CID 59883683
CID 59883683
(2R,3R,4R)-2,3,4,5-tetrahydroxy-N-phenylpentanamide
CID 54295332
1,5-dimethoxy-3-methyl-1-phenylpentan-2-one
CID 116751519
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
2-methoxy-2-phenylacetate
CID 4569340
(2R)-2-methoxy-2-phenylethanethioic S-acid
CID 10910184
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
(2R)-3-hydroxy-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 80750625
[(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate
CID 144550419

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one?
The IUPAC name of (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one (CID 54041421) is (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one.
What is the SMILES notation for (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one?
The canonical SMILES for (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one is COC(C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1.
What is the InChIKey of (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one?
The InChIKey is LMPMBWJSPDBRNW-YIVACMHISA-N. The full InChI is InChI=1S/C13H18O6/c1-19-13(8-5-3-2-4-6-8)12(18)11(17)10(16)9(15)7-14/h2-6,9-11,13-17H,7H2,1H3/t9-,10+,11-,13?/m1/s1.
What are the key properties of (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one?
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one has a molecular weight of 270.28 g/mol, XLogP of -0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one is sourced from PubChem (CID 54041421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).