ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate

C11H16O5 — CID 11322132

IUPACethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
SMILESCCOC(=O)C[C@]12CC(=O)C[C@H](O1)[C@@H](C)O2
InChIInChI=1S/C11H16O5/c1-3-14-10(13)6-11-5-8(12)4-9(16-11)7(2)15-11/h7,9H,3-6H2,1-2H3/t7-,9+,11+/m1/s1
InChIKeyIHXPPCGEUKMVDW-HDBBIHSSSA-N
MW228.24 g/mol
LogP0.80
Rot. Bonds3

About ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate

ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate (PubChem CID 11322132) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
PubChem CID11322132
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
SMILESCCOC(=O)C[C@]12CC(=O)C[C@H](O1)[C@@H](C)O2
InChIInChI=1S/C11H16O5/c1-3-14-10(13)6-11-5-8(12)4-9(16-11)7(2)15-11/h7,9H,3-6H2,1-2H3/t7-,9+,11+/m1/s1
InChIKeyIHXPPCGEUKMVDW-HDBBIHSSSA-N
XLogP0.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate with MolForge

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Related Compounds

Ethyl 2-(6,8-dioxabicyclo[3.2.1]octan-5-yl)acetate
CID 14101474
methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 101055956
(1'R,5'S,7'S,11'R)-7'-methoxy-5'-propylspiro[1,3-dioxolane-2,13'-4,15-dioxabicyclo[9.3.1]pentadecane]-3'-one
CID 134844305
(1'S,5'S,7'S,11'S)-7'-methoxy-5'-propylspiro[1,3-dioxolane-2,13'-4,15-dioxabicyclo[9.3.1]pentadecane]-3'-one
CID 134844308
ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 134928373
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 13429320
Ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
CID 163240190
Ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
CID 165099680
ethyl 2-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 11074396
ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate
CID 11159956
ethyl 2-[(1S,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 11219899
methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate
CID 11229633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate?
The IUPAC name of ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate (CID 11322132) is ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate is CCOC(=O)C[C@]12CC(=O)C[C@H](O1)[C@@H](C)O2.
What is the InChIKey of ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate?
The InChIKey is IHXPPCGEUKMVDW-HDBBIHSSSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-14-10(13)6-11-5-8(12)4-9(16-11)7(2)15-11/h7,9H,3-6H2,1-2H3/t7-,9+,11+/m1/s1.
What are the key properties of ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate?
ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate has a molecular weight of 228.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5S,7R)-7-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate is sourced from PubChem (CID 11322132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).