[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate

C13H16O8 — CID 11055674

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
SMILESO=C(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1O
InChIInChI=1S/C13H16O8/c14-7-4-2-1-3-6(7)12(18)20-5-8-9(15)10(16)11(17)13(19)21-8/h1-4,8-11,13-17,19H,5H2/t8-,9-,10+,11-,13?/m1/s1
InChIKeyPWRIVQPFUITQLB-TWEVDUBQSA-N
MW300.26 g/mol
LogP-1.65
Rot. Bonds3

About [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate (PubChem CID 11055674) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
PubChem CID11055674
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
SMILESO=C(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1O
InChIInChI=1S/C13H16O8/c14-7-4-2-1-3-6(7)12(18)20-5-8-9(15)10(16)11(17)13(19)21-8/h1-4,8-11,13-17,19H,5H2/t8-,9-,10+,11-,13?/m1/s1
InChIKeyPWRIVQPFUITQLB-TWEVDUBQSA-N
XLogP-1.65
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate with MolForge

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Related Compounds

2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
CID 3084041
[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate
CID 159152878
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
CID 74323795
[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-phenoxybenzoate
CID 163900364
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylbenzoyl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbenzoate
CID 53319656
[(2R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-hydroxybenzoate
CID 142307944
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
[(2R,3R,4S)-3-fluoro-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 175174191
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide
CID 68978666
2-chloroethyl 2-hydroxybenzoate
CID 13052757

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate (CID 11055674) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate is O=C(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate?
The InChIKey is PWRIVQPFUITQLB-TWEVDUBQSA-N. The full InChI is InChI=1S/C13H16O8/c14-7-4-2-1-3-6(7)12(18)20-5-8-9(15)10(16)11(17)13(19)21-8/h1-4,8-11,13-17,19H,5H2/t8-,9-,10+,11-,13?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate has a molecular weight of 300.26 g/mol, XLogP of -1.65, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate is sourced from PubChem (CID 11055674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).