[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate

C14H22O7 — CID 90364742

IUPAC[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O7/c1-6-11-13(20-9(4)16)14(21-10(5)17)12(7(2)18-11)19-8(3)15/h7,11-14H,6H2,1-5H3/t7-,11+,12+,13+,14+/m0/s1
InChIKeyOKHKKQCVJFGZLA-OSHDJZDNSA-N
MW302.32 g/mol
LogP0.98
Rot. Bonds4

About [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate (PubChem CID 90364742) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
PubChem CID90364742
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O7/c1-6-11-13(20-9(4)16)14(21-10(5)17)12(7(2)18-11)19-8(3)15/h7,11-14H,6H2,1-5H3/t7-,11+,12+,13+,14+/m0/s1
InChIKeyOKHKKQCVJFGZLA-OSHDJZDNSA-N
XLogP0.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
CID 59591654
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
CID 129087954
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate (CID 90364742) is [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate is CC[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate?
The InChIKey is OKHKKQCVJFGZLA-OSHDJZDNSA-N. The full InChI is InChI=1S/C14H22O7/c1-6-11-13(20-9(4)16)14(21-10(5)17)12(7(2)18-11)19-8(3)15/h7,11-14H,6H2,1-5H3/t7-,11+,12+,13+,14+/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate has a molecular weight of 302.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 90364742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).