5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate

C21H32O6 — CID 102113486

IUPAC5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)CC2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C21H32O6/c1-7-25-18(23)21(19(24)26-8-2)11-15-10-14(9-13(3)16(15)12-21)17(22)27-20(4,5)6/h14-16H,3,7-12H2,1-2,4-6H3
InChIKeyREBJAJJKIIVGSD-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.43
Rot. Bonds5

About 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate

5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate (PubChem CID 102113486) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate
PubChem CID102113486
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)CC2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C21H32O6/c1-7-25-18(23)21(19(24)26-8-2)11-15-10-14(9-13(3)16(15)12-21)17(22)27-20(4,5)6/h14-16H,3,7-12H2,1-2,4-6H3
InChIKeyREBJAJJKIIVGSD-UHFFFAOYSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate (CID 102113486) is 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate is C=C1CC(C(=O)OC(C)(C)C)CC2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate?
The InChIKey is REBJAJJKIIVGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-25-18(23)21(19(24)26-8-2)11-15-10-14(9-13(3)16(15)12-21)17(22)27-20(4,5)6/h14-16H,3,7-12H2,1-2,4-6H3.
What are the key properties of 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate?
5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate has a molecular weight of 380.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate is sourced from PubChem (CID 102113486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).