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

C13H16O8 — CID 171123599

IUPAC[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C13H16O8/c14-7-3-1-6(2-4-7)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
InChIKeyKBOQXAVWJMJUBC-VFZGUZRASA-N
MW300.26 g/mol
LogP-1.65
Rot. Bonds3

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

[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 171123599) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
PubChem CID171123599
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C13H16O8/c14-7-3-1-6(2-4-7)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
InChIKeyKBOQXAVWJMJUBC-VFZGUZRASA-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,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate with MolForge

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Related Compounds

(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
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide
CID 68978666
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
CID 11055674
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate
CID 130399974
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
CID 3084041
2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162817420
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate
CID 162890392
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 161168989

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate (CID 171123599) is [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate is O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The InChIKey is KBOQXAVWJMJUBC-VFZGUZRASA-N. The full InChI is InChI=1S/C13H16O8/c14-7-3-1-6(2-4-7)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,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-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,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 171123599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).