diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate

C28H48O4Si — CID 132563768

IUPACdiethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(CC#C[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2CCCCC[C@H]21
InChIInChI=1S/C28H48O4Si/c1-9-31-26(29)28(27(30)32-10-2)24(19-23-15-12-11-13-17-25(23)28)16-14-18-33(20(3)4,21(5)6)22(7)8/h20-25H,9-13,15-17,19H2,1-8H3/t23-,24?,25-/m1/s1
InChIKeyLVVVOVJAPIJWQR-VSPQQOHGSA-N
MW476.77 g/mol
LogP6.93
Rot. Bonds8

About diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate

diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate (PubChem CID 132563768) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate
PubChem CID132563768
Molecular FormulaC28H48O4Si
Molecular Weight476.77 g/mol
Exact Mass476.33
IUPAC Namediethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(CC#C[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2CCCCC[C@H]21
InChIInChI=1S/C28H48O4Si/c1-9-31-26(29)28(27(30)32-10-2)24(19-23-15-12-11-13-17-25(23)28)16-14-18-33(20(3)4,21(5)6)22(7)8/h20-25H,9-13,15-17,19H2,1-8H3/t23-,24?,25-/m1/s1
InChIKeyLVVVOVJAPIJWQR-VSPQQOHGSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate?
The IUPAC name of diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate (CID 132563768) is diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(CC#C[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2CCCCC[C@H]21.
What is the InChIKey of diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate?
The InChIKey is LVVVOVJAPIJWQR-VSPQQOHGSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-9-31-26(29)28(27(30)32-10-2)24(19-23-15-12-11-13-17-25(23)28)16-14-18-33(20(3)4,21(5)6)22(7)8/h20-25H,9-13,15-17,19H2,1-8H3/t23-,24?,25-/m1/s1.
What are the key properties of diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate?
diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate has a molecular weight of 476.77 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate is sourced from PubChem (CID 132563768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).