1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone

C15H20O7 — CID 163027894

IUPAC1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone
SMILESCOc1ccc(C(=O)CO[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C15H20O7/c1-8-12(17)13(18)14(19)15(22-8)21-7-11(16)9-3-5-10(20-2)6-4-9/h3-6,8,12-15,17-19H,7H2,1-2H3/t8-,12-,13+,14+,15-/m0/s1
InChIKeyBZQNNZLRPDYICZ-PASQLDBJSA-N
MW312.32 g/mol
LogP-0.28
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone

1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone (PubChem CID 163027894) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone
PubChem CID163027894
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone
SMILESCOc1ccc(C(=O)CO[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C15H20O7/c1-8-12(17)13(18)14(19)15(22-8)21-7-11(16)9-3-5-10(20-2)6-4-9/h3-6,8,12-15,17-19H,7H2,1-2H3/t8-,12-,13+,14+,15-/m0/s1
InChIKeyBZQNNZLRPDYICZ-PASQLDBJSA-N
XLogP-0.28
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyethanone
CID 78385116
1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 56983973
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
(2S,3S,5R)-2-(aminomethoxy)-6-methyloxane-3,4,5-triol;methane
CID 158281712
[6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162941510
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-dimethyl-λ4-selanyl]ethanone
CID 21357126

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone (CID 163027894) is 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone is COc1ccc(C(=O)CO[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone?
The InChIKey is BZQNNZLRPDYICZ-PASQLDBJSA-N. The full InChI is InChI=1S/C15H20O7/c1-8-12(17)13(18)14(19)15(22-8)21-7-11(16)9-3-5-10(20-2)6-4-9/h3-6,8,12-15,17-19H,7H2,1-2H3/t8-,12-,13+,14+,15-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone?
1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone has a molecular weight of 312.32 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone is sourced from PubChem (CID 163027894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).