(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one

C29H48O2Si — CID 134940859

IUPAC(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
SMILESC=C1C2=CC(=O)[C@@H](C)[C@]1(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H48O2Si/c1-19(2)32(20(3)4,21(5)6)31-28-17-23(8)14-12-13-22(7)15-16-29(11)24(9)26(28)18-27(30)25(29)10/h13,17-21,25,28H,9,12,14-16H2,1-8,10-11H3/b22-13+,23-17+/t25-,28+,29-/m1/s1
InChIKeyXUMHCAVGVCYNHB-PWLSKPORSA-N
MW456.79 g/mol
LogP8.72
Rot. Bonds5

About (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one

(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one (PubChem CID 134940859) has the molecular formula C29H48O2Si and a molecular weight of 456.79 g/mol. Its IUPAC name is (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one.

Molecular Properties

Compound Name(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
PubChem CID134940859
Molecular FormulaC29H48O2Si
Molecular Weight456.79 g/mol
Exact Mass456.34
IUPAC Name(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
SMILESC=C1C2=CC(=O)[C@@H](C)[C@]1(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H48O2Si/c1-19(2)32(20(3)4,21(5)6)31-28-17-23(8)14-12-13-22(7)15-16-29(11)24(9)26(28)18-27(30)25(29)10/h13,17-21,25,28H,9,12,14-16H2,1-8,10-11H3/b22-13+,23-17+/t25-,28+,29-/m1/s1
InChIKeyXUMHCAVGVCYNHB-PWLSKPORSA-N
XLogP8.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.79
LogP ≤ 58.72
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 (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
CID 127041222
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
3-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]cyclohex-2-en-1-one
CID 11022792
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
CID 134865795
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 134961705
9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one
CID 135023257
(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one
CID 135023641

Frequently Asked Questions

What is the IUPAC name of (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one?
The IUPAC name of (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one (CID 134940859) is (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one.
What is the SMILES notation for (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one?
The canonical SMILES for (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one is C=C1C2=CC(=O)[C@@H](C)[C@]1(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one?
The InChIKey is XUMHCAVGVCYNHB-PWLSKPORSA-N. The full InChI is InChI=1S/C29H48O2Si/c1-19(2)32(20(3)4,21(5)6)31-28-17-23(8)14-12-13-22(7)15-16-29(11)24(9)26(28)18-27(30)25(29)10/h13,17-21,25,28H,9,12,14-16H2,1-8,10-11H3/b22-13+,23-17+/t25-,28+,29-/m1/s1.
What are the key properties of (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one?
(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one has a molecular weight of 456.79 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one is sourced from PubChem (CID 134940859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).