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

C26H40O8 — CID 102113481

IUPAC4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C26H40O8/c1-10-31-22(29)26(23(30)32-11-2)13-17-15(3)12-16(20(27)33-24(4,5)6)19(18(17)14-26)21(28)34-25(7,8)9/h16-19H,3,10-14H2,1-2,4-9H3
InChIKeyWKKWFTRODUEMME-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.00
Rot. Bonds6

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

4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate (PubChem CID 102113481) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
PubChem CID102113481
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C26H40O8/c1-10-31-22(29)26(23(30)32-11-2)13-17-15(3)12-16(20(27)33-24(4,5)6)19(18(17)14-26)21(28)34-25(7,8)9/h16-19H,3,10-14H2,1-2,4-9H3
InChIKeyWKKWFTRODUEMME-UHFFFAOYSA-N
XLogP4.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The IUPAC name of 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate (CID 102113481) is 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate.
What is the SMILES notation for 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The canonical SMILES for 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate is C=C1CC(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The InChIKey is WKKWFTRODUEMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O8/c1-10-31-22(29)26(23(30)32-11-2)13-17-15(3)12-16(20(27)33-24(4,5)6)19(18(17)14-26)21(28)34-25(7,8)9/h16-19H,3,10-14H2,1-2,4-9H3.
What are the key properties of 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate has a molecular weight of 480.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate is sourced from PubChem (CID 102113481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).