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

C28H36O2Si — CID 71606654

IUPAC(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@@H]1[C@H]2CC(=O)[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36O2Si/c1-6-13-23-25-18-26(29)20(2)24(25)19-27(23)30-31(28(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h6-12,14-17,20,23-25,27H,1,13,18-19H2,2-5H3/t20-,23-,24-,25-,27-/m1/s1
InChIKeyVOFHNPRSHWXEII-MYTFBLFYSA-N
MW432.68 g/mol
LogP5.37
Rot. Bonds6

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

(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 71606654) has the molecular formula C28H36O2Si and a molecular weight of 432.68 g/mol. Its IUPAC name is (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID71606654
Molecular FormulaC28H36O2Si
Molecular Weight432.68 g/mol
Exact Mass432.25
IUPAC Name(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@@H]1[C@H]2CC(=O)[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36O2Si/c1-6-13-23-25-18-26(29)20(2)24(25)19-27(23)30-31(28(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h6-12,14-17,20,23-25,27H,1,13,18-19H2,2-5H3/t20-,23-,24-,25-,27-/m1/s1
InChIKeyVOFHNPRSHWXEII-MYTFBLFYSA-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 (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 71606654) is (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CC[C@@H]1[C@H]2CC(=O)[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is VOFHNPRSHWXEII-MYTFBLFYSA-N. The full InChI is InChI=1S/C28H36O2Si/c1-6-13-23-25-18-26(29)20(2)24(25)19-27(23)30-31(28(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h6-12,14-17,20,23-25,27H,1,13,18-19H2,2-5H3/t20-,23-,24-,25-,27-/m1/s1.
What are the key properties of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-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 (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 71606654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).