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

C23H34O8 — CID 102113480

IUPAC5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 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)C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C23H34O8/c1-8-29-20(26)23(21(27)30-9-2)11-15-13(3)10-14(18(24)31-22(4,5)6)17(16(15)12-23)19(25)28-7/h14-17H,3,8-12H2,1-2,4-7H3
InChIKeyVKAYQICTWPLWPX-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.83
Rot. Bonds6

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

5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate (PubChem CID 102113480) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
PubChem CID102113480
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 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)C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C23H34O8/c1-8-29-20(26)23(21(27)30-9-2)11-15-13(3)10-14(18(24)31-22(4,5)6)17(16(15)12-23)19(25)28-7/h14-17H,3,8-12H2,1-2,4-7H3
InChIKeyVKAYQICTWPLWPX-UHFFFAOYSA-N
XLogP2.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate (CID 102113480) is 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 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)C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The InChIKey is VKAYQICTWPLWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O8/c1-8-29-20(26)23(21(27)30-9-2)11-15-13(3)10-14(18(24)31-22(4,5)6)17(16(15)12-23)19(25)28-7/h14-17H,3,8-12H2,1-2,4-7H3.
What are the key properties of 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate has a molecular weight of 438.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate is sourced from PubChem (CID 102113480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).