[(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C18H28O4 — CID 139090808

IUPAC[(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC[C@H]1C[C@H]1C[C@H](C)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H28O4/c1-6-12-10-13(12)9-11(2)21-15(20)18-8-7-17(5,14(19)22-18)16(18,3)4/h11-13H,6-10H2,1-5H3/t11-,12-,13+,17-,18+/m0/s1
InChIKeyXIKCIUTUYWFENR-YOCBEXAOSA-N
MW308.42 g/mol
LogP3.48
Rot. Bonds5

About [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 139090808) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID139090808
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC[C@H]1C[C@H]1C[C@H](C)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H28O4/c1-6-12-10-13(12)9-11(2)21-15(20)18-8-7-17(5,14(19)22-18)16(18,3)4/h11-13H,6-10H2,1-5H3/t11-,12-,13+,17-,18+/m0/s1
InChIKeyXIKCIUTUYWFENR-YOCBEXAOSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 6473162
Methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558180
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptanecarboxylic acid
CID 3787128
Fluoroester
CID 139104530
7,7-Dimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid, 1-ethoxycarbonylmethyl-2,2,2-trifluoromethyl-ethyl ester
CID 573048
[1,1,1-Trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 58766565
(1,1,1-Trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 58766567
4,4-Difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 66596991
(2-Fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048074
(2,2-Difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048075
2,3,3-Trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118952315
[(1R,2R,4S)-4-ethoxycarbonyl-2,3,3-trimethylcyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10523831

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 139090808) is [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC[C@H]1C[C@H]1C[C@H](C)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XIKCIUTUYWFENR-YOCBEXAOSA-N. The full InChI is InChI=1S/C18H28O4/c1-6-12-10-13(12)9-11(2)21-15(20)18-8-7-17(5,14(19)22-18)16(18,3)4/h11-13H,6-10H2,1-5H3/t11-,12-,13+,17-,18+/m0/s1.
What are the key properties of [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 139090808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).