sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C15H18NNaO8 — CID 23675785

IUPACsodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCC(=O)NC1C(Oc2ccccc2C(=O)[O-])OC(CO)C(O)C1O.[Na+]
InChIInChI=1S/C15H19NO8.Na/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-5-3-2-4-8(9)14(21)22;/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22);/q;+1/p-1
InChIKeyMOTCVSNIGORTKZ-UHFFFAOYSA-M
MW363.30 g/mol
LogP-5.62
Rot. Bonds5

About sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 23675785) has the molecular formula C15H18NNaO8 and a molecular weight of 363.30 g/mol. Its IUPAC name is sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Namesodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID23675785
Molecular FormulaC15H18NNaO8
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Namesodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCC(=O)NC1C(Oc2ccccc2C(=O)[O-])OC(CO)C(O)C1O.[Na+]
InChIInChI=1S/C15H19NO8.Na/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-5-3-2-4-8(9)14(21)22;/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22);/q;+1/p-1
InChIKeyMOTCVSNIGORTKZ-UHFFFAOYSA-M
XLogP-5.62
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 5-5.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
N-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
CID 26470550
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
N-[(2S,3S,4R,5R,6R)-2-(2-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124745106
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 23675785) is sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CC(=O)NC1C(Oc2ccccc2C(=O)[O-])OC(CO)C(O)C1O.[Na+].
What is the InChIKey of sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is MOTCVSNIGORTKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO8.Na/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-5-3-2-4-8(9)14(21)22;/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 363.30 g/mol, XLogP of -5.62, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 23675785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).