4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate

C18H26O4 — CID 134887792

IUPAC4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate
SMILESCCOC(=O)C1C2CC3=C(CC(C(=O)OC(C)(C)C)C3)CC21
InChIInChI=1S/C18H26O4/c1-5-21-17(20)15-13-8-10-6-12(7-11(10)9-14(13)15)16(19)22-18(2,3)4/h12-15H,5-9H2,1-4H3
InChIKeyOIXHIPGGDJRGAA-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.25
Rot. Bonds3

About 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate

4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate (PubChem CID 134887792) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate
PubChem CID134887792
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate
SMILESCCOC(=O)C1C2CC3=C(CC(C(=O)OC(C)(C)C)C3)CC21
InChIInChI=1S/C18H26O4/c1-5-21-17(20)15-13-8-10-6-12(7-11(10)9-14(13)15)16(19)22-18(2,3)4/h12-15H,5-9H2,1-4H3
InChIKeyOIXHIPGGDJRGAA-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate (CID 134887792) is 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate is CCOC(=O)C1C2CC3=C(CC(C(=O)OC(C)(C)C)C3)CC21.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate?
The InChIKey is OIXHIPGGDJRGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-21-17(20)15-13-8-10-6-12(7-11(10)9-14(13)15)16(19)22-18(2,3)4/h12-15H,5-9H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate?
4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl 1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1,4-dicarboxylate is sourced from PubChem (CID 134887792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).