diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate

C27H46O5Si — CID 12966277

IUPACdiethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CC(C)(C)C=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]12
InChIInChI=1S/C27H46O5Si/c1-12-30-24(28)27(25(29)31-13-2)14-20(9)23-21(27)15-26(10,11)16-22(23)32-33(17(3)4,18(5)6)19(7)8/h16-19,21,23H,9,12-15H2,1-8,10-11H3/t21-,23-/m1/s1
InChIKeyPPTHIICMJBWYTE-FYYLOGMGSA-N
MW478.75 g/mol
LogP6.80
Rot. Bonds9

About diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate

diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 12966277) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate
PubChem CID12966277
Molecular FormulaC27H46O5Si
Molecular Weight478.75 g/mol
Exact Mass478.31
IUPAC Namediethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CC(C)(C)C=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]12
InChIInChI=1S/C27H46O5Si/c1-12-30-24(28)27(25(29)31-13-2)14-20(9)23-21(27)15-26(10,11)16-22(23)32-33(17(3)4,18(5)6)19(7)8/h16-19,21,23H,9,12-15H2,1-8,10-11H3/t21-,23-/m1/s1
InChIKeyPPTHIICMJBWYTE-FYYLOGMGSA-N
XLogP6.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 12966277) is diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CC(C)(C)C=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]12.
What is the InChIKey of diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is PPTHIICMJBWYTE-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H46O5Si/c1-12-30-24(28)27(25(29)31-13-2)14-20(9)23-21(27)15-26(10,11)16-22(23)32-33(17(3)4,18(5)6)19(7)8/h16-19,21,23H,9,12-15H2,1-8,10-11H3/t21-,23-/m1/s1.
What are the key properties of diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate?
diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 478.75 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,7aR)-6,6-dimethyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 12966277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).