(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

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

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Related Compounds

lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
[(2R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-hydroxybenzoate
CID 142307944
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl] 2-hydroxybenzoate
CID 177384912
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-(methylamino)benzamide
CID 142264713
methyl 2-hydroxybenzoate;urea
CID 174888687
phenyl N-[(3R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 166975430
1,3-dioxolan-2-one;methyl 2-hydroxybenzoate
CID 158443718
ethane;2-(hydroxymethyl)oxolane-3,4-diol
CID 168985261
methyl 2-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate
CID 11397383

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).