5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate

C17H26O5 — CID 134947939

IUPAC5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]2COC[C@@H]12
InChIInChI=1S/C17H26O5/c1-6-21-16(19)14-11(15(18)22-17(3,4)5)7-10(2)12-8-20-9-13(12)14/h11-14H,2,6-9H2,1,3-5H3/t11-,12+,13+,14+/m1/s1
InChIKeyZXWMEUMLCZPMGA-RFGFWPKPSA-N
MW310.39 g/mol
LogP2.35
Rot. Bonds3

About 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate

5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate (PubChem CID 134947939) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate
PubChem CID134947939
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]2COC[C@@H]12
InChIInChI=1S/C17H26O5/c1-6-21-16(19)14-11(15(18)22-17(3,4)5)7-10(2)12-8-20-9-13(12)14/h11-14H,2,6-9H2,1,3-5H3/t11-,12+,13+,14+/m1/s1
InChIKeyZXWMEUMLCZPMGA-RFGFWPKPSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate (CID 134947939) is 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate is C=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]2COC[C@@H]12.
What is the InChIKey of 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate?
The InChIKey is ZXWMEUMLCZPMGA-RFGFWPKPSA-N. The full InChI is InChI=1S/C17H26O5/c1-6-21-16(19)14-11(15(18)22-17(3,4)5)7-10(2)12-8-20-9-13(12)14/h11-14H,2,6-9H2,1,3-5H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate?
5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate is sourced from PubChem (CID 134947939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).