diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate

C19H30O5 — CID 11439165

IUPACdiethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2COC3(CCCCCC3)[C@H]2C1
InChIInChI=1S/C19H30O5/c1-3-22-16(20)18(17(21)23-4-2)11-14-13-24-19(15(14)12-18)9-7-5-6-8-10-19/h14-15H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyFCVGMJLYUXRZFE-GJZGRUSLSA-N
MW338.44 g/mol
LogP3.25
Rot. Bonds4

About diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate

diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate (PubChem CID 11439165) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate
PubChem CID11439165
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namediethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2COC3(CCCCCC3)[C@H]2C1
InChIInChI=1S/C19H30O5/c1-3-22-16(20)18(17(21)23-4-2)11-14-13-24-19(15(14)12-18)9-7-5-6-8-10-19/h14-15H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyFCVGMJLYUXRZFE-GJZGRUSLSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
ethyl 2-acetylspiro[3.4]octane-2-carboxylate
CID 79560430
ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
CID 908432
ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate
CID 130238313
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
CID 11515597
tetraethyl tetracyclo[6.3.1.01,8.02,4]dodecane-6,6,10,10-tetracarboxylate
CID 85383823
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl (2S)-2-formyloxane-2-carboxylate
CID 129408231

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate?
The IUPAC name of diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate (CID 11439165) is diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2COC3(CCCCCC3)[C@H]2C1.
What is the InChIKey of diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate?
The InChIKey is FCVGMJLYUXRZFE-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-22-16(20)18(17(21)23-4-2)11-14-13-24-19(15(14)12-18)9-7-5-6-8-10-19/h14-15H,3-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate?
diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,1'-cycloheptane]-5,5-dicarboxylate is sourced from PubChem (CID 11439165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).