[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

C21H34O3 — CID 98102575

IUPAC[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@H]1CC[C@](C)(COC(=O)[C@H]2C(=O)[C@]3(C)CC[C@@H]2C3(C)C)C1(C)C
InChIInChI=1S/C21H34O3/c1-13-8-10-20(6,18(13,2)3)12-24-17(23)15-14-9-11-21(7,16(15)22)19(14,4)5/h13-15H,8-12H2,1-7H3/t13-,14-,15+,20+,21-/m0/s1
InChIKeyHCERMHIQIKFMFV-SPYXRDKXSA-N
MW334.50 g/mol
LogP4.63
Rot. Bonds3

About [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98102575) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98102575
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@H]1CC[C@](C)(COC(=O)[C@H]2C(=O)[C@]3(C)CC[C@@H]2C3(C)C)C1(C)C
InChIInChI=1S/C21H34O3/c1-13-8-10-20(6,18(13,2)3)12-24-17(23)15-14-9-11-21(7,16(15)22)19(14,4)5/h13-15H,8-12H2,1-7H3/t13-,14-,15+,20+,21-/m0/s1
InChIKeyHCERMHIQIKFMFV-SPYXRDKXSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 71436692
1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
CID 7054254
1-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
CID 162882025
2-oxo-2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98055508
2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 51605286
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
CID 25090329
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 100974750

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 98102575) is [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is C[C@H]1CC[C@](C)(COC(=O)[C@H]2C(=O)[C@]3(C)CC[C@@H]2C3(C)C)C1(C)C.
What is the InChIKey of [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HCERMHIQIKFMFV-SPYXRDKXSA-N. The full InChI is InChI=1S/C21H34O3/c1-13-8-10-20(6,18(13,2)3)12-24-17(23)15-14-9-11-21(7,16(15)22)19(14,4)5/h13-15H,8-12H2,1-7H3/t13-,14-,15+,20+,21-/m0/s1.
What are the key properties of [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 334.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl (1S,2R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98102575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).