methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate

C17H18O3 — CID 166558967

IUPACmethyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC2CC3COCC3C2)cc1
InChIInChI=1S/C17H18O3/c1-19-17(18)14-6-4-12(5-7-14)2-3-13-8-15-10-20-11-16(15)9-13/h4-7,13,15-16H,8-11H2,1H3
InChIKeyWROWYTWNTLRPQR-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.50
Rot. Bonds1

About methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate

methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate (PubChem CID 166558967) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate
PubChem CID166558967
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC2CC3COCC3C2)cc1
InChIInChI=1S/C17H18O3/c1-19-17(18)14-6-4-12(5-7-14)2-3-13-8-15-10-20-11-16(15)9-13/h4-7,13,15-16H,8-11H2,1H3
InChIKeyWROWYTWNTLRPQR-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate
CID 71005929
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate
CID 156879251
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate
CID 59417573
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate
CID 69202063
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate?
The IUPAC name of methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate (CID 166558967) is methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate is COC(=O)c1ccc(C#CC2CC3COCC3C2)cc1.
What is the InChIKey of methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate?
The InChIKey is WROWYTWNTLRPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-19-17(18)14-6-4-12(5-7-14)2-3-13-8-15-10-20-11-16(15)9-13/h4-7,13,15-16H,8-11H2,1H3.
What are the key properties of methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate?
methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate has a molecular weight of 270.33 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate is sourced from PubChem (CID 166558967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).