tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate

C21H30O2Si — CID 102311015

IUPACtri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate
SMILESCC(C)[Si](OC(=O)[C@@H]1[C@H]2C=Cc3ccccc3[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C21H30O2Si/c1-13(2)24(14(3)4,15(5)6)23-21(22)20-18-12-11-16-9-7-8-10-17(16)19(18)20/h7-15,18-20H,1-6H3/t18-,19+,20+/m0/s1
InChIKeyNXKXSTIMTDKMEM-XUVXKRRUSA-N
MW342.56 g/mol
LogP5.76
Rot. Bonds5

About tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate

tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate (PubChem CID 102311015) has the molecular formula C21H30O2Si and a molecular weight of 342.56 g/mol. Its IUPAC name is tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate.

Molecular Properties

Compound Nametri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate
PubChem CID102311015
Molecular FormulaC21H30O2Si
Molecular Weight342.56 g/mol
Exact Mass342.20
IUPAC Nametri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate
SMILESCC(C)[Si](OC(=O)[C@@H]1[C@H]2C=Cc3ccccc3[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C21H30O2Si/c1-13(2)24(14(3)4,15(5)6)23-21(22)20-18-12-11-16-9-7-8-10-17(16)19(18)20/h7-15,18-20H,1-6H3/t18-,19+,20+/m0/s1
InChIKeyNXKXSTIMTDKMEM-XUVXKRRUSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate?
The IUPAC name of tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate (CID 102311015) is tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate.
What is the SMILES notation for tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate?
The canonical SMILES for tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate is CC(C)[Si](OC(=O)[C@@H]1[C@H]2C=Cc3ccccc3[C@H]21)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate?
The InChIKey is NXKXSTIMTDKMEM-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H30O2Si/c1-13(2)24(14(3)4,15(5)6)23-21(22)20-18-12-11-16-9-7-8-10-17(16)19(18)20/h7-15,18-20H,1-6H3/t18-,19+,20+/m0/s1.
What are the key properties of tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate?
tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate has a molecular weight of 342.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyl (1R,1aS,7bR)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylate is sourced from PubChem (CID 102311015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).