(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C28H36O2Si — CID 90681896

IUPAC(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@H]21
InChIInChI=1S/C28H36O2Si/c1-6-13-24-25(29)18-21-19-26(20(2)27(21)24)30-31(28(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-17,20-21,24,26-27H,1,13,18-19H2,2-5H3/t20-,21-,24+,26+,27+/m0/s1
InChIKeyHZCDDLRAWKHUNV-QKFPUOJGSA-N
MW432.68 g/mol
LogP5.37
Rot. Bonds6

About (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 90681896) has the molecular formula C28H36O2Si and a molecular weight of 432.68 g/mol. Its IUPAC name is (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID90681896
Molecular FormulaC28H36O2Si
Molecular Weight432.68 g/mol
Exact Mass432.25
IUPAC Name(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@H]21
InChIInChI=1S/C28H36O2Si/c1-6-13-24-25(29)18-21-19-26(20(2)27(21)24)30-31(28(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-17,20-21,24,26-27H,1,13,18-19H2,2-5H3/t20-,21-,24+,26+,27+/m0/s1
InChIKeyHZCDDLRAWKHUNV-QKFPUOJGSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 90681896) is (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@H]21.
What is the InChIKey of (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is HZCDDLRAWKHUNV-QKFPUOJGSA-N. The full InChI is InChI=1S/C28H36O2Si/c1-6-13-24-25(29)18-21-19-26(20(2)27(21)24)30-31(28(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-17,20-21,24,26-27H,1,13,18-19H2,2-5H3/t20-,21-,24+,26+,27+/m0/s1.
What are the key properties of (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 432.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 90681896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).