methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate

C18H20O3 — CID 139118150

IUPACmethyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)CC2(CC2)[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C18H20O3/c1-21-16(20)18(12-5-3-2-4-6-12)11-17(9-10-17)15-13(18)7-8-14(15)19/h2-6,13,15H,7-11H2,1H3/t13-,15-,18-/m1/s1
InChIKeyNRPWYBWYWQYDFD-DDUZABMNSA-N
MW284.35 g/mol
LogP2.88
Rot. Bonds2

About methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate

methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate (PubChem CID 139118150) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate
PubChem CID139118150
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Namemethyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)CC2(CC2)[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C18H20O3/c1-21-16(20)18(12-5-3-2-4-6-12)11-17(9-10-17)15-13(18)7-8-14(15)19/h2-6,13,15H,7-11H2,1H3/t13-,15-,18-/m1/s1
InChIKeyNRPWYBWYWQYDFD-DDUZABMNSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
Ethyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate
CID 44147433
trans-methyl (1R,2R)-2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 89965626
methyl 2-((1R,2R)-2-((E)-5'-phenylacetoxypent-2-en-1-yl)-3-oxocyclopentyl) acetate
CID 171118575
Dimethyl spiro[endo-5-phenacylbicyclo[2.2.1]hept-2-ene-exo-5,endo-6-dicarboxylate-7,1'-cyclopropane]
CID 71601578
Methyl (E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate
CID 72551416
Methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate
CID 101429664
dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate
CID 101449741
cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate
CID 101464661
ethyl (1S,2S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 101780943

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate?
The IUPAC name of methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate (CID 139118150) is methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate is COC(=O)[C@@]1(c2ccccc2)CC2(CC2)[C@H]2C(=O)CC[C@H]21.
What is the InChIKey of methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate?
The InChIKey is NRPWYBWYWQYDFD-DDUZABMNSA-N. The full InChI is InChI=1S/C18H20O3/c1-21-16(20)18(12-5-3-2-4-6-12)11-17(9-10-17)15-13(18)7-8-14(15)19/h2-6,13,15H,7-11H2,1H3/t13-,15-,18-/m1/s1.
What are the key properties of methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate?
methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate is sourced from PubChem (CID 139118150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).