[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate

C14H17ClO7 — CID 175563732

IUPAC[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C14H17ClO7/c1-20-14-11(18)12(10(17)9(6-16)21-14)22-13(19)7-2-4-8(15)5-3-7/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10-,11+,12+,14+/m1/s1
InChIKeyFFGMBNQJRMHWSG-JLDUMIBSSA-N
MW332.74 g/mol
LogP-0.05
Rot. Bonds4

About [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate

[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate (PubChem CID 175563732) has the molecular formula C14H17ClO7 and a molecular weight of 332.74 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
PubChem CID175563732
Molecular FormulaC14H17ClO7
Molecular Weight332.74 g/mol
Exact Mass332.07
IUPAC Name[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C14H17ClO7/c1-20-14-11(18)12(10(17)9(6-16)21-14)22-13(19)7-2-4-8(15)5-3-7/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10-,11+,12+,14+/m1/s1
InChIKeyFFGMBNQJRMHWSG-JLDUMIBSSA-N
XLogP-0.05
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563688
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate
CID 175563752
[(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 45142372
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
(2S,3R,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol;(3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol;[(2S,3S,4R)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 160683027
(2R,3S,4S,5R,6S)-4-(2-aminoethoxy)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 67674380
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate (CID 175563732) is [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate?
The InChIKey is FFGMBNQJRMHWSG-JLDUMIBSSA-N. The full InChI is InChI=1S/C14H17ClO7/c1-20-14-11(18)12(10(17)9(6-16)21-14)22-13(19)7-2-4-8(15)5-3-7/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10-,11+,12+,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate?
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate has a molecular weight of 332.74 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate is sourced from PubChem (CID 175563732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).