[6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate

C14H17ClO6 — CID 123901338

IUPAC[6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(O)C(O)C(c2ccc(Cl)c(O)c2)O1
InChIInChI=1S/C14H17ClO6/c1-7(16)20-6-9-5-12(18)13(19)14(21-9)8-2-3-10(15)11(17)4-8/h2-4,9,12-14,17-19H,5-6H2,1H3
InChIKeyGETHJTLYKNCZQX-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.16
Rot. Bonds3

About [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate

[6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 123901338) has the molecular formula C14H17ClO6 and a molecular weight of 316.74 g/mol. Its IUPAC name is [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID123901338
Molecular FormulaC14H17ClO6
Molecular Weight316.74 g/mol
Exact Mass316.07
IUPAC Name[6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(O)C(O)C(c2ccc(Cl)c(O)c2)O1
InChIInChI=1S/C14H17ClO6/c1-7(16)20-6-9-5-12(18)13(19)14(21-9)8-2-3-10(15)11(17)4-8/h2-4,9,12-14,17-19H,5-6H2,1H3
InChIKeyGETHJTLYKNCZQX-UHFFFAOYSA-N
XLogP1.16
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate
CID 123206550
[(2S,5R,6R)-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 146385304
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 131968328
[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143646952
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(6-chloro-5-methylpyridazin-3-yl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 87411863
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 58017733
(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate
CID 166756181
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 155176645

Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate (CID 123901338) is [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1CC(O)C(O)C(c2ccc(Cl)c(O)c2)O1.
What is the InChIKey of [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is GETHJTLYKNCZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO6/c1-7(16)20-6-9-5-12(18)13(19)14(21-9)8-2-3-10(15)11(17)4-8/h2-4,9,12-14,17-19H,5-6H2,1H3.
What are the key properties of [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate?
[6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 316.74 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 123901338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).