ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate

C15H22O3 — CID 138979911

IUPACethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate
SMILESCCOC(=O)C1=C2CC[C@H](C(C)C)[C@@]2(C)CC1=O
InChIInChI=1S/C15H22O3/c1-5-18-14(17)13-11-7-6-10(9(2)3)15(11,4)8-12(13)16/h9-10H,5-8H2,1-4H3/t10-,15-/m1/s1
InChIKeyRGDHGFVLZFVRSU-MEBBXXQBSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds3

About ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate

ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate (PubChem CID 138979911) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate
PubChem CID138979911
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate
SMILESCCOC(=O)C1=C2CC[C@H](C(C)C)[C@@]2(C)CC1=O
InChIInChI=1S/C15H22O3/c1-5-18-14(17)13-11-7-6-10(9(2)3)15(11,4)8-12(13)16/h9-10H,5-8H2,1-4H3/t10-,15-/m1/s1
InChIKeyRGDHGFVLZFVRSU-MEBBXXQBSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate with MolForge

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Related Compounds

(-)-(4S,8S)-foedanolide
CID 102144600
Conosiligin C
CID 156580844
Charminarone
CID 11346474
methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
CID 14682634
Chondrosterin F
CID 139586293
6-Butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione
CID 162864176
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
CID 166635279
(6S,6aS,9aR,9bR)-3,6,9a-trimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
CID 12310890
(+)-(4R,8R)-Foedanolide
CID 102144601
Cystercorolide
CID 170989593
Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate?
The IUPAC name of ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate (CID 138979911) is ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate is CCOC(=O)C1=C2CC[C@H](C(C)C)[C@@]2(C)CC1=O.
What is the InChIKey of ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate?
The InChIKey is RGDHGFVLZFVRSU-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-18-14(17)13-11-7-6-10(9(2)3)15(11,4)8-12(13)16/h9-10H,5-8H2,1-4H3/t10-,15-/m1/s1.
What are the key properties of ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate?
ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate is sourced from PubChem (CID 138979911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).