prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate

C17H22O11 — CID 127035660

IUPACprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O11/c1-6-7-23-16(22)14-12(24-8(2)18)13(25-9(3)19)15(26-10(4)20)17(28-14)27-11(5)21/h6,12-15,17H,1,7H2,2-5H3/t12-,13-,14-,15+,17+/m0/s1
InChIKeyAGQJGYTZBDJCEL-NBFUAULTSA-N
MW402.35 g/mol
LogP-0.20
Rot. Bonds7

About prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate (PubChem CID 127035660) has the molecular formula C17H22O11 and a molecular weight of 402.35 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
PubChem CID127035660
Molecular FormulaC17H22O11
Molecular Weight402.35 g/mol
Exact Mass402.12
IUPAC Nameprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O11/c1-6-7-23-16(22)14-12(24-8(2)18)13(25-9(3)19)15(26-10(4)20)17(28-14)27-11(5)21/h6,12-15,17H,1,7H2,2-5H3/t12-,13-,14-,15+,17+/m0/s1
InChIKeyAGQJGYTZBDJCEL-NBFUAULTSA-N
XLogP-0.20
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate (CID 127035660) is prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate is C=CCOC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate?
The InChIKey is AGQJGYTZBDJCEL-NBFUAULTSA-N. The full InChI is InChI=1S/C17H22O11/c1-6-7-23-16(22)14-12(24-8(2)18)13(25-9(3)19)15(26-10(4)20)17(28-14)27-11(5)21/h6,12-15,17H,1,7H2,2-5H3/t12-,13-,14-,15+,17+/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate?
prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate has a molecular weight of 402.35 g/mol, XLogP of -0.20, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate is sourced from PubChem (CID 127035660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).