[(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

C21H32O6 — CID 10523831

IUPAC[(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
SMILESCCOC(=O)[C@H]1C[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H](C)C1(C)C
InChIInChI=1S/C21H32O6/c1-8-25-15(22)13-11-14(12(2)18(13,3)4)26-17(24)21-10-9-20(7,16(23)27-21)19(21,5)6/h12-14H,8-11H2,1-7H3/t12-,13+,14+,20-,21+/m0/s1
InChIKeyNAYPOZHBIZRMPB-MOTORQKKSA-N
MW380.48 g/mol
LogP3.27
Rot. Bonds4

About [(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

[(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 (PubChem CID 10523831) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10523831
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(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
SMILESCCOC(=O)[C@H]1C[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H](C)C1(C)C
InChIInChI=1S/C21H32O6/c1-8-25-15(22)13-11-14(12(2)18(13,3)4)26-17(24)21-10-9-20(7,16(23)27-21)19(21,5)6/h12-14H,8-11H2,1-7H3/t12-,13+,14+,20-,21+/m0/s1
InChIKeyNAYPOZHBIZRMPB-MOTORQKKSA-N
XLogP3.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 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
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-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 58766567
[8-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 58766570
4,4-Difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 66596991
[3-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane
CID 90819069
[8-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane
CID 91209826
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)[C@H]1C[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H](C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is NAYPOZHBIZRMPB-MOTORQKKSA-N. The full InChI is InChI=1S/C21H32O6/c1-8-25-15(22)13-11-14(12(2)18(13,3)4)26-17(24)21-10-9-20(7,16(23)27-21)19(21,5)6/h12-14H,8-11H2,1-7H3/t12-,13+,14+,20-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10523831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).