(1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one

C24H40O2Si — CID 101142472

IUPAC(1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
SMILESC[C@@H]1C[C@]2(O[Si](C)(C)C(C)(C)C)[C@H]([C@@H]3CC=C[C@@H]4CCC[C@@]14C3=O)C2(C)C
InChIInChI=1S/C24H40O2Si/c1-16-15-24(26-27(7,8)21(2,3)4)19(22(24,5)6)18-13-9-11-17-12-10-14-23(16,17)20(18)25/h9,11,16-19H,10,12-15H2,1-8H3/t16-,17-,18+,19-,23-,24+/m1/s1
InChIKeyJYAJFBSMDVATFN-PXCCGSKSSA-N
MW388.67 g/mol
LogP6.37
Rot. Bonds2

About (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one

(1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one (PubChem CID 101142472) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one.

Molecular Properties

Compound Name(1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
PubChem CID101142472
Molecular FormulaC24H40O2Si
Molecular Weight388.67 g/mol
Exact Mass388.28
IUPAC Name(1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
SMILESC[C@@H]1C[C@]2(O[Si](C)(C)C(C)(C)C)[C@H]([C@@H]3CC=C[C@@H]4CCC[C@@]14C3=O)C2(C)C
InChIInChI=1S/C24H40O2Si/c1-16-15-24(26-27(7,8)21(2,3)4)19(22(24,5)6)18-13-9-11-17-12-10-14-23(16,17)20(18)25/h9,11,16-19H,10,12-15H2,1-8H3/t16-,17-,18+,19-,23-,24+/m1/s1
InChIKeyJYAJFBSMDVATFN-PXCCGSKSSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 56.37
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'}

Analyze (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one?
The IUPAC name of (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one (CID 101142472) is (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one.
What is the SMILES notation for (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one?
The canonical SMILES for (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one is C[C@@H]1C[C@]2(O[Si](C)(C)C(C)(C)C)[C@H]([C@@H]3CC=C[C@@H]4CCC[C@@]14C3=O)C2(C)C.
What is the InChIKey of (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one?
The InChIKey is JYAJFBSMDVATFN-PXCCGSKSSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-16-15-24(26-27(7,8)21(2,3)4)19(22(24,5)6)18-13-9-11-17-12-10-14-23(16,17)20(18)25/h9,11,16-19H,10,12-15H2,1-8H3/t16-,17-,18+,19-,23-,24+/m1/s1.
What are the key properties of (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one?
(1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one has a molecular weight of 388.67 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9S,10R,12S,14R)-12-[tert-butyl(dimethyl)silyl]oxy-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one is sourced from PubChem (CID 101142472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).