[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate

C14H20O9 — CID 70022202

IUPAC[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O9/c1-7(15)19-6-11-12(20-8(2)16)13(21-9(3)17)14(5,23-11)22-10(4)18/h11-13H,6H2,1-5H3/t11-,12-,13-,14-/m1/s1
InChIKeyNHGRULKTWLIOAG-AAVRWANBSA-N
MW332.31 g/mol
LogP0.09
Rot. Bonds5

About [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate (PubChem CID 70022202) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
PubChem CID70022202
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O9/c1-7(15)19-6-11-12(20-8(2)16)13(21-9(3)17)14(5,23-11)22-10(4)18/h11-13H,6H2,1-5H3/t11-,12-,13-,14-/m1/s1
InChIKeyNHGRULKTWLIOAG-AAVRWANBSA-N
XLogP0.09
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11262372
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate
CID 74037994
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate
CID 538577
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
CID 101466757

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate (CID 70022202) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate?
The InChIKey is NHGRULKTWLIOAG-AAVRWANBSA-N. The full InChI is InChI=1S/C14H20O9/c1-7(15)19-6-11-12(20-8(2)16)13(21-9(3)17)14(5,23-11)22-10(4)18/h11-13H,6H2,1-5H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate has a molecular weight of 332.31 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 70022202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).