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

C14H18O5 — CID 46240977

IUPAC1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
SMILESC[C@@H]1O[C@@H](CC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H18O5/c1-8-12(16)14(18)13(17)11(19-8)7-10(15)9-5-3-2-4-6-9/h2-6,8,11-14,16-18H,7H2,1H3/t8-,11-,12+,13+,14+/m0/s1
InChIKeyLULZVMRONVIVHN-RDSIVUJASA-N
MW266.29 g/mol
LogP0.13
Rot. Bonds3

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

1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone (PubChem CID 46240977) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
PubChem CID46240977
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
SMILESC[C@@H]1O[C@@H](CC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H18O5/c1-8-12(16)14(18)13(17)11(19-8)7-10(15)9-5-3-2-4-6-9/h2-6,8,11-14,16-18H,7H2,1H3/t8-,11-,12+,13+,14+/m0/s1
InChIKeyLULZVMRONVIVHN-RDSIVUJASA-N
XLogP0.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 11992820
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
CID 90823416
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
(E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one
CID 147339359
(2S,3R,4S,5S,6R)-2-[(2-benzylphenyl)methyl]-6-methyloxane-3,4,5-triol
CID 71016764
2-[(2R,3R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]acetyl chloride
CID 88976644
N,N-dimethyl-2-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetamide
CID 139440455
2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde
CID 88533979
1-phenyl(111C)propan-1-one
CID 11159350
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The IUPAC name of 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone (CID 46240977) is 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone is C[C@@H]1O[C@@H](CC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The InChIKey is LULZVMRONVIVHN-RDSIVUJASA-N. The full InChI is InChI=1S/C14H18O5/c1-8-12(16)14(18)13(17)11(19-8)7-10(15)9-5-3-2-4-6-9/h2-6,8,11-14,16-18H,7H2,1H3/t8-,11-,12+,13+,14+/m0/s1.
What are the key properties of 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone has a molecular weight of 266.29 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone is sourced from PubChem (CID 46240977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).