2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid

C14H20O9 — CID 175828320

IUPAC2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid
SMILESCC(=O)OC[C@@H]1OC(CC(=O)O)C[C@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C14H20O9/c1-7(15)22-6-11-10(5-14(20)21)8(3-12(16)17)2-9(23-11)4-13(18)19/h8-11H,2-6H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9?,10+,11+/m1/s1
InChIKeyGAWCWWHWKUAOAC-RRPPZXBKSA-N
MW332.31 g/mol
LogP0.36
Rot. Bonds8

About 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid

2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid (PubChem CID 175828320) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid
PubChem CID175828320
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid
SMILESCC(=O)OC[C@@H]1OC(CC(=O)O)C[C@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C14H20O9/c1-7(15)22-6-11-10(5-14(20)21)8(3-12(16)17)2-9(23-11)4-13(18)19/h8-11H,2-6H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9?,10+,11+/m1/s1
InChIKeyGAWCWWHWKUAOAC-RRPPZXBKSA-N
XLogP0.36
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid with MolForge

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Related Compounds

2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
CID 86731914
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid (CID 175828320) is 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid is CC(=O)OC[C@@H]1OC(CC(=O)O)C[C@H](CC(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid?
The InChIKey is GAWCWWHWKUAOAC-RRPPZXBKSA-N. The full InChI is InChI=1S/C14H20O9/c1-7(15)22-6-11-10(5-14(20)21)8(3-12(16)17)2-9(23-11)4-13(18)19/h8-11H,2-6H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9?,10+,11+/m1/s1.
What are the key properties of 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid?
2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid has a molecular weight of 332.31 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid is sourced from PubChem (CID 175828320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).