2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate

C13H19O7- — CID 131748585

IUPAC2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate
SMILESCCC(OC(C)=O)[C@@H]1C[C@H](CC(=O)[O-])C(OC(C)=O)O1
InChIInChI=1S/C13H20O7/c1-4-10(18-7(2)14)11-5-9(6-12(16)17)13(20-11)19-8(3)15/h9-11,13H,4-6H2,1-3H3,(H,16,17)/p-1/t9-,10?,11+,13?/m1/s1
InChIKeyGQWUIIYLLQWFRG-JJOYANBFSA-M
MW287.29 g/mol
LogP-0.24
Rot. Bonds6

About 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate

2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate (PubChem CID 131748585) has the molecular formula C13H19O7- and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate.

Molecular Properties

Compound Name2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate
PubChem CID131748585
Molecular FormulaC13H19O7-
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate
SMILESCCC(OC(C)=O)[C@@H]1C[C@H](CC(=O)[O-])C(OC(C)=O)O1
InChIInChI=1S/C13H20O7/c1-4-10(18-7(2)14)11-5-9(6-12(16)17)13(20-11)19-8(3)15/h9-11,13H,4-6H2,1-3H3,(H,16,17)/p-1/t9-,10?,11+,13?/m1/s1
InChIKeyGQWUIIYLLQWFRG-JJOYANBFSA-M
XLogP-0.24
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate with MolForge

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Related Compounds

Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
Communiol C
CID 10261875
(3S,5S,6S)-Communiol C
CID 11506590
[2-Acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
CID 162911237
5-Decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
CID 162929241
3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
(2R,3aS,6aR)-2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10587987
(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10822437
(3aS,6aR)-2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 76312389
Ethyl 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoate
CID 10562135
(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
ethyl (5R,9S)-1,6-dioxaspiro[4.5]decane-9-carboxylate
CID 101378579

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate?
The IUPAC name of 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate (CID 131748585) is 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate.
What is the SMILES notation for 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate?
The canonical SMILES for 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate is CCC(OC(C)=O)[C@@H]1C[C@H](CC(=O)[O-])C(OC(C)=O)O1.
What is the InChIKey of 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate?
The InChIKey is GQWUIIYLLQWFRG-JJOYANBFSA-M. The full InChI is InChI=1S/C13H20O7/c1-4-10(18-7(2)14)11-5-9(6-12(16)17)13(20-11)19-8(3)15/h9-11,13H,4-6H2,1-3H3,(H,16,17)/p-1/t9-,10?,11+,13?/m1/s1.
What are the key properties of 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate?
2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate has a molecular weight of 287.29 g/mol, XLogP of -0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-2-acetyloxy-5-(1-acetyloxypropyl)oxolan-3-yl]acetate is sourced from PubChem (CID 131748585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).