ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate

C19H24O3 — CID 135068416

IUPACethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(C(=O)c2ccccc2)C[C@H]2CCC[C@H]21
InChIInChI=1S/C19H24O3/c1-3-22-18(21)19(2)15-11-7-10-14(15)12-16(19)17(20)13-8-5-4-6-9-13/h4-6,8-9,14-16H,3,7,10-12H2,1-2H3/t14-,15-,16?,19+/m1/s1
InChIKeyHHCLNMOGNCIGAL-QUGVFXFJSA-N
MW300.40 g/mol
LogP3.87
Rot. Bonds4

About ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate

ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate (PubChem CID 135068416) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
PubChem CID135068416
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Nameethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(C(=O)c2ccccc2)C[C@H]2CCC[C@H]21
InChIInChI=1S/C19H24O3/c1-3-22-18(21)19(2)15-11-7-10-14(15)12-16(19)17(20)13-8-5-4-6-9-13/h4-6,8-9,14-16H,3,7,10-12H2,1-2H3/t14-,15-,16?,19+/m1/s1
InChIKeyHHCLNMOGNCIGAL-QUGVFXFJSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate with MolForge

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Related Compounds

S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate
CID 52916151
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
CID 15498417
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627
ethyl 2-oxo-2-phenylacetate
CID 15349
2-benzoyl-1-methylcyclohexane-1-carboxylic acid
CID 13054541
diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202223
diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 162905315
ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate
CID 135014180

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate (CID 135068416) is ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate is CCOC(=O)[C@]1(C)C(C(=O)c2ccccc2)C[C@H]2CCC[C@H]21.
What is the InChIKey of ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The InChIKey is HHCLNMOGNCIGAL-QUGVFXFJSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-22-18(21)19(2)15-11-7-10-14(15)12-16(19)17(20)13-8-5-4-6-9-13/h4-6,8-9,14-16H,3,7,10-12H2,1-2H3/t14-,15-,16?,19+/m1/s1.
What are the key properties of ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate is sourced from PubChem (CID 135068416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).