[(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C22H36OSi — CID 58828473

IUPAC[(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC#CCC1(C2=CCC3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)CC1
InChIInChI=1S/C22H36OSi/c1-8-13-22(15-16-22)19-12-11-17-18(10-9-14-21(17,19)5)23-24(6,7)20(2,3)4/h1,12,17-18H,9-11,13-16H2,2-7H3/t17?,18-,21-/m0/s1
InChIKeyVYPSWKZGPAVKBJ-VLQCZPCNSA-N
MW344.62 g/mol
LogP6.32
Rot. Bonds4

About [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 58828473) has the molecular formula C22H36OSi and a molecular weight of 344.62 g/mol. Its IUPAC name is [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID58828473
Molecular FormulaC22H36OSi
Molecular Weight344.62 g/mol
Exact Mass344.25
IUPAC Name[(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC#CCC1(C2=CCC3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)CC1
InChIInChI=1S/C22H36OSi/c1-8-13-22(15-16-22)19-12-11-17-18(10-9-14-21(17,19)5)23-24(6,7)20(2,3)4/h1,12,17-18H,9-11,13-16H2,2-7H3/t17?,18-,21-/m0/s1
InChIKeyVYPSWKZGPAVKBJ-VLQCZPCNSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.62
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 58828473) is [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is C#CCC1(C2=CCC3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)CC1.
What is the InChIKey of [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VYPSWKZGPAVKBJ-VLQCZPCNSA-N. The full InChI is InChI=1S/C22H36OSi/c1-8-13-22(15-16-22)19-12-11-17-18(10-9-14-21(17,19)5)23-24(6,7)20(2,3)4/h1,12,17-18H,9-11,13-16H2,2-7H3/t17?,18-,21-/m0/s1.
What are the key properties of [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 344.62 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58828473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).