(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one

C22H38O2Si — CID 10090063

IUPAC(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one
SMILESC/C1=C\CC[C@@]2(C)CC(=O)[C@@H](CC/C(C)=C/CC1)C[C@@H]2O[Si](C)(C)C
InChIInChI=1S/C22H38O2Si/c1-17-9-7-10-18(2)12-13-19-15-21(24-25(4,5)6)22(3,14-8-11-17)16-20(19)23/h10-11,19,21H,7-9,12-16H2,1-6H3/b17-11+,18-10+/t19-,21-,22-/m0/s1
InChIKeyUJQMMLCSUGYSIB-POWUQGABSA-N
MW362.63 g/mol
LogP6.44
Rot. Bonds2

About (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one

(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one (PubChem CID 10090063) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one.

Molecular Properties

Compound Name(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one
PubChem CID10090063
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one
SMILESC/C1=C\CC[C@@]2(C)CC(=O)[C@@H](CC/C(C)=C/CC1)C[C@@H]2O[Si](C)(C)C
InChIInChI=1S/C22H38O2Si/c1-17-9-7-10-18(2)12-13-19-15-21(24-25(4,5)6)22(3,14-8-11-17)16-20(19)23/h10-11,19,21H,7-9,12-16H2,1-6H3/b17-11+,18-10+/t19-,21-,22-/m0/s1
InChIKeyUJQMMLCSUGYSIB-POWUQGABSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.44
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 (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 134961704
(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 10891740
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
(4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 53348336
(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 53348338
1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
CID 75628889
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
[(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate
CID 135049013
(4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10497953
(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one
CID 10946787

Frequently Asked Questions

What is the IUPAC name of (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one?
The IUPAC name of (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one (CID 10090063) is (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one.
What is the SMILES notation for (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one?
The canonical SMILES for (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one is C/C1=C\CC[C@@]2(C)CC(=O)[C@@H](CC/C(C)=C/CC1)C[C@@H]2O[Si](C)(C)C.
What is the InChIKey of (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one?
The InChIKey is UJQMMLCSUGYSIB-POWUQGABSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-17-9-7-10-18(2)12-13-19-15-21(24-25(4,5)6)22(3,14-8-11-17)16-20(19)23/h10-11,19,21H,7-9,12-16H2,1-6H3/b17-11+,18-10+/t19-,21-,22-/m0/s1.
What are the key properties of (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one?
(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one has a molecular weight of 362.63 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one is sourced from PubChem (CID 10090063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).