(1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one

C27H48O2Si — CID 102160303

IUPAC(1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
SMILESC/C1=C/C[C@H]2C[C@H](C(C)(C)C)[C@H](C(=O)C2C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\CC1
InChIInChI=1S/C27H48O2Si/c1-18-13-12-14-19(2)25(29-30(10,11)27(7,8)9)23-22(26(4,5)6)17-21(16-15-18)20(3)24(23)28/h14-15,20-23,25H,12-13,16-17H2,1-11H3/b18-15-,19-14-/t20?,21-,22-,23+,25-/m0/s1
InChIKeyQOSBZXXHHDQYSX-LAINLCMUSA-N
MW432.77 g/mol
LogP7.96
Rot. Bonds2

About (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one

(1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (PubChem CID 102160303) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one.

Molecular Properties

Compound Name(1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
PubChem CID102160303
Molecular FormulaC27H48O2Si
Molecular Weight432.77 g/mol
Exact Mass432.34
IUPAC Name(1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
SMILESC/C1=C/C[C@H]2C[C@H](C(C)(C)C)[C@H](C(=O)C2C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\CC1
InChIInChI=1S/C27H48O2Si/c1-18-13-12-14-19(2)25(29-30(10,11)27(7,8)9)23-22(26(4,5)6)17-21(16-15-18)20(3)24(23)28/h14-15,20-23,25H,12-13,16-17H2,1-11H3/b18-15-,19-14-/t20?,21-,22-,23+,25-/m0/s1
InChIKeyQOSBZXXHHDQYSX-LAINLCMUSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 57.96
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,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?
The IUPAC name of (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (CID 102160303) is (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one.
What is the SMILES notation for (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?
The canonical SMILES for (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is C/C1=C/C[C@H]2C[C@H](C(C)(C)C)[C@H](C(=O)C2C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\CC1.
What is the InChIKey of (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?
The InChIKey is QOSBZXXHHDQYSX-LAINLCMUSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-18-13-12-14-19(2)25(29-30(10,11)27(7,8)9)23-22(26(4,5)6)17-21(16-15-18)20(3)24(23)28/h14-15,20-23,25H,12-13,16-17H2,1-11H3/b18-15-,19-14-/t20?,21-,22-,23+,25-/m0/s1.
What are the key properties of (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?
(1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one has a molecular weight of 432.77 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,7Z,9R,10S,14S)-14-tert-butyl-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is sourced from PubChem (CID 102160303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).