(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate

C14H20O8 — CID 174972702

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate
SMILESCOC(=O)c1ccccc1O.OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H8O3.C6H12O5/c1-11-8(10)6-4-2-3-5-7(6)9;7-1-4-6(10)5(9)3(8)2-11-4/h2-5,9H,1H3;3-10H,1-2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeyFUMUMFAUOIWXIM-SSPAHAAFSA-N
MW316.31 g/mol
LogP-1.36
Rot. Bonds2

About (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate

(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate (PubChem CID 174972702) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate
PubChem CID174972702
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate
SMILESCOC(=O)c1ccccc1O.OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H8O3.C6H12O5/c1-11-8(10)6-4-2-3-5-7(6)9;7-1-4-6(10)5(9)3(8)2-11-4/h2-5,9H,1H3;3-10H,1-2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeyFUMUMFAUOIWXIM-SSPAHAAFSA-N
XLogP-1.36
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate (CID 174972702) is (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate is COC(=O)c1ccccc1O.OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate?
The InChIKey is FUMUMFAUOIWXIM-SSPAHAAFSA-N. The full InChI is InChI=1S/C8H8O3.C6H12O5/c1-11-8(10)6-4-2-3-5-7(6)9;7-1-4-6(10)5(9)3(8)2-11-4/h2-5,9H,1H3;3-10H,1-2H2/t;3-,4+,5+,6+/m.0/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate?
(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate has a molecular weight of 316.31 g/mol, XLogP of -1.36, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;methyl 2-hydroxybenzoate is sourced from PubChem (CID 174972702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).