methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate

C15H22O3 — CID 177427712

IUPACmethyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate
SMILESCOC/C=C1\[C@@H](C(=O)OC)C(C)(C)C2=CCC[C@@H]21
InChIInChI=1S/C15H22O3/c1-15(2)12-7-5-6-10(12)11(8-9-17-3)13(15)14(16)18-4/h7-8,10,13H,5-6,9H2,1-4H3/b11-8-/t10-,13+/m1/s1
InChIKeyORWGCSFJASZJPM-RGRUTMMBSA-N
MW250.34 g/mol
LogP2.72
Rot. Bonds3

About methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate

methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate (PubChem CID 177427712) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate
PubChem CID177427712
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate
SMILESCOC/C=C1\[C@@H](C(=O)OC)C(C)(C)C2=CCC[C@@H]21
InChIInChI=1S/C15H22O3/c1-15(2)12-7-5-6-10(12)11(8-9-17-3)13(15)14(16)18-4/h7-8,10,13H,5-6,9H2,1-4H3/b11-8-/t10-,13+/m1/s1
InChIKeyORWGCSFJASZJPM-RGRUTMMBSA-N
XLogP2.72
TPSA35.53 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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate?
The IUPAC name of methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate (CID 177427712) is methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate?
The canonical SMILES for methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate is COC/C=C1\[C@@H](C(=O)OC)C(C)(C)C2=CCC[C@@H]21.
What is the InChIKey of methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate?
The InChIKey is ORWGCSFJASZJPM-RGRUTMMBSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2)12-7-5-6-10(12)11(8-9-17-3)13(15)14(16)18-4/h7-8,10,13H,5-6,9H2,1-4H3/b11-8-/t10-,13+/m1/s1.
What are the key properties of methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate?
methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate is sourced from PubChem (CID 177427712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).