[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate

C16H24O9 — CID 10498714

IUPAC[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CC=O)[C@H](CCO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O9/c1-9(19)22-8-14-16(24-11(3)21)15(23-10(2)20)12(4-6-17)13(25-14)5-7-18/h7,12-17H,4-6,8H2,1-3H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyHPBOXCDUOZRTGD-UYJHQMFVSA-N
MW360.36 g/mol
LogP-0.23
Rot. Bonds8

About [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate (PubChem CID 10498714) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate
PubChem CID10498714
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CC=O)[C@H](CCO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O9/c1-9(19)22-8-14-16(24-11(3)21)15(23-10(2)20)12(4-6-17)13(25-14)5-7-18/h7,12-17H,4-6,8H2,1-3H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyHPBOXCDUOZRTGD-UYJHQMFVSA-N
XLogP-0.23
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
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,3R,4R,5R)-3,4,6-triacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 101274323
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
CID 10993101
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate (CID 10498714) is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](CC=O)[C@H](CCO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate?
The InChIKey is HPBOXCDUOZRTGD-UYJHQMFVSA-N. The full InChI is InChI=1S/C16H24O9/c1-9(19)22-8-14-16(24-11(3)21)15(23-10(2)20)12(4-6-17)13(25-14)5-7-18/h7,12-17H,4-6,8H2,1-3H3/t12-,13+,14+,15+,16+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate has a molecular weight of 360.36 g/mol, XLogP of -0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10498714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).