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

C14H18O6 — CID 11992820

IUPAC1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
SMILESC[C@H]1OC(CC(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18O6/c1-7-12(17)14(19)13(18)11(20-7)6-10(16)8-2-4-9(15)5-3-8/h2-5,7,11-15,17-19H,6H2,1H3/t7-,11?,12-,13-,14+/m1/s1
InChIKeyKBYCCIRSLPVRBF-KRNLSNLGSA-N
MW282.29 g/mol
LogP-0.17
Rot. Bonds3

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

1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone (PubChem CID 11992820) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
PubChem CID11992820
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
SMILESC[C@H]1OC(CC(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18O6/c1-7-12(17)14(19)13(18)11(20-7)6-10(16)8-2-4-9(15)5-3-8/h2-5,7,11-15,17-19H,6H2,1H3/t7-,11?,12-,13-,14+/m1/s1
InChIKeyKBYCCIRSLPVRBF-KRNLSNLGSA-N
XLogP-0.17
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 46240977
1-(4-hydroxyphenyl)-2-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 25114974
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
CID 159904860
CID 159904860
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
1-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
CID 163046599
2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde
CID 88533979
1-(4-hydroxyphenyl)-2-[(3R,4R,5R)-2,4,5-trihydroxyoxan-3-yl]ethanone
CID 25115192
3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
CID 91485925
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The IUPAC name of 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone (CID 11992820) is 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone is C[C@H]1OC(CC(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The InChIKey is KBYCCIRSLPVRBF-KRNLSNLGSA-N. The full InChI is InChI=1S/C14H18O6/c1-7-12(17)14(19)13(18)11(20-7)6-10(16)8-2-4-9(15)5-3-8/h2-5,7,11-15,17-19H,6H2,1H3/t7-,11?,12-,13-,14+/m1/s1.
What are the key properties of 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone has a molecular weight of 282.29 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone is sourced from PubChem (CID 11992820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).