[(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane

C28H36OSi — CID 90681899

IUPAC[(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
SMILESC=CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36OSi/c1-6-13-25-24-19-18-21(2)26(24)20-27(25)29-30(28(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-19,21,24-27H,1,13,20H2,2-5H3/t21-,24+,25+,26+,27+/m0/s1
InChIKeyKBVXBRXNBBVPFQ-COAUUZIYSA-N
MW416.68 g/mol
LogP5.97
Rot. Bonds6

About [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane

[(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 90681899) has the molecular formula C28H36OSi and a molecular weight of 416.68 g/mol. Its IUPAC name is [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
PubChem CID90681899
Molecular FormulaC28H36OSi
Molecular Weight416.68 g/mol
Exact Mass416.25
IUPAC Name[(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
SMILESC=CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36OSi/c1-6-13-25-24-19-18-21(2)26(24)20-27(25)29-30(28(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-19,21,24-27H,1,13,20H2,2-5H3/t21-,24+,25+,26+,27+/m0/s1
InChIKeyKBVXBRXNBBVPFQ-COAUUZIYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 55.97
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane (CID 90681899) is [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane is C=CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is KBVXBRXNBBVPFQ-COAUUZIYSA-N. The full InChI is InChI=1S/C28H36OSi/c1-6-13-25-24-19-18-21(2)26(24)20-27(25)29-30(28(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-19,21,24-27H,1,13,20H2,2-5H3/t21-,24+,25+,26+,27+/m0/s1.
What are the key properties of [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane?
[(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 416.68 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 90681899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).