(1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one

C29H38O2Si — CID 11026683

IUPAC(1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
SMILESCC1(C)C[C@@H]2CC(=O)CC/C=C\[C@@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H38O2Si/c1-28(2,3)32(24-15-8-6-9-16-24,25-17-10-7-11-18-25)31-27-26-19-13-12-14-23(30)20-22(26)21-29(27,4)5/h6-11,13,15-19,22,26-27H,12,14,20-21H2,1-5H3/b19-13-/t22-,26-,27+/m0/s1
InChIKeyUPNJJBACEJNZNP-CBLCCBKDSA-N
MW446.71 g/mol
LogP5.90
Rot. Bonds4

About (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one

(1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one (PubChem CID 11026683) has the molecular formula C29H38O2Si and a molecular weight of 446.71 g/mol. Its IUPAC name is (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one.

Molecular Properties

Compound Name(1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
PubChem CID11026683
Molecular FormulaC29H38O2Si
Molecular Weight446.71 g/mol
Exact Mass446.26
IUPAC Name(1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
SMILESCC1(C)C[C@@H]2CC(=O)CC/C=C\[C@@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H38O2Si/c1-28(2,3)32(24-15-8-6-9-16-24,25-17-10-7-11-18-25)31-27-26-19-13-12-14-23(30)20-22(26)21-29(27,4)5/h6-11,13,15-19,22,26-27H,12,14,20-21H2,1-5H3/b19-13-/t22-,26-,27+/m0/s1
InChIKeyUPNJJBACEJNZNP-CBLCCBKDSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 55.90
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'}

Analyze (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one with MolForge

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Launch Full Analysis

Related Compounds

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3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
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CID 171692304
(2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 24797076
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53472950
(5R,9R)-9-[tert-butyl(diphenyl)silyl]oxyspiro[4.4]nonan-4-one
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(4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidin-2-one
CID 124674078
trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one
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CID 10250796

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The IUPAC name of (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one (CID 11026683) is (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one.
What is the SMILES notation for (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The canonical SMILES for (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one is CC1(C)C[C@@H]2CC(=O)CC/C=C\[C@@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The InChIKey is UPNJJBACEJNZNP-CBLCCBKDSA-N. The full InChI is InChI=1S/C29H38O2Si/c1-28(2,3)32(24-15-8-6-9-16-24,25-17-10-7-11-18-25)31-27-26-19-13-12-14-23(30)20-22(26)21-29(27,4)5/h6-11,13,15-19,22,26-27H,12,14,20-21H2,1-5H3/b19-13-/t22-,26-,27+/m0/s1.
What are the key properties of (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
(1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one has a molecular weight of 446.71 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one is sourced from PubChem (CID 11026683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).