ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate

C12H20O5 — CID 101432607

IUPACethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OO[C@]2(C(C)C)CC[C@H]1O2
InChIInChI=1S/C12H20O5/c1-4-14-11(13)7-10-9-5-6-12(15-9,8(2)3)17-16-10/h8-10H,4-7H2,1-3H3/t9-,10+,12+/m1/s1
InChIKeyQXFRYXZWBPXDAV-SCVCMEIPSA-N
MW244.29 g/mol
LogP1.80
Rot. Bonds4

About ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate

ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate (PubChem CID 101432607) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
PubChem CID101432607
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OO[C@]2(C(C)C)CC[C@H]1O2
InChIInChI=1S/C12H20O5/c1-4-14-11(13)7-10-9-5-6-12(15-9,8(2)3)17-16-10/h8-10H,4-7H2,1-3H3/t9-,10+,12+/m1/s1
InChIKeyQXFRYXZWBPXDAV-SCVCMEIPSA-N
XLogP1.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate with MolForge

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Related Compounds

benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 134928065
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 3-cyclopropylbutanoate
CID 47078610
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 2-(5,5-dimethyloxepan-2-yl)acetate
CID 134975696
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 1-(3-ethoxy-1-hydroxy-3-oxopropyl)cyclobutane-1-carboxylate
CID 102449614
ethyl 2-[4-propan-2-yl-1-(propylamino)cyclohexyl]acetate
CID 65235883
ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate
CID 135013293
CID 119097783
CID 119097783
ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 139886221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate (CID 101432607) is ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate is CCOC(=O)C[C@@H]1OO[C@]2(C(C)C)CC[C@H]1O2.
What is the InChIKey of ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The InChIKey is QXFRYXZWBPXDAV-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-14-11(13)7-10-9-5-6-12(15-9,8(2)3)17-16-10/h8-10H,4-7H2,1-3H3/t9-,10+,12+/m1/s1.
What are the key properties of ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate has a molecular weight of 244.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate is sourced from PubChem (CID 101432607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).