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

C25H42O5Si — CID 12966269

IUPACdiethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CCC=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]12
InChIInChI=1S/C25H42O5Si/c1-10-28-23(26)25(24(27)29-11-2)15-19(9)22-20(25)13-12-14-21(22)30-31(16(3)4,17(5)6)18(7)8/h14,16-18,20,22H,9-13,15H2,1-8H3/t20-,22-/m1/s1
InChIKeyFGJUXRXRCCOZQN-IFMALSPDSA-N
MW450.69 g/mol
LogP6.16
Rot. Bonds9

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

diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 12966269) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID12966269
Molecular FormulaC25H42O5Si
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Namediethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CCC=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]12
InChIInChI=1S/C25H42O5Si/c1-10-28-23(26)25(24(27)29-11-2)15-19(9)22-20(25)13-12-14-21(22)30-31(16(3)4,17(5)6)18(7)8/h14,16-18,20,22H,9-13,15H2,1-8H3/t20-,22-/m1/s1
InChIKeyFGJUXRXRCCOZQN-IFMALSPDSA-N
XLogP6.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 56.16
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)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 12966269) is diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CCC=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]12.
What is the InChIKey of diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is FGJUXRXRCCOZQN-IFMALSPDSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-10-28-23(26)25(24(27)29-11-2)15-19(9)22-20(25)13-12-14-21(22)30-31(16(3)4,17(5)6)18(7)8/h14,16-18,20,22H,9-13,15H2,1-8H3/t20-,22-/m1/s1.
What are the key properties of diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 450.69 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,7aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 12966269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).