(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one

C20H36O2Si — CID 134945473

IUPAC(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)=C(CO[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C20H36O2Si/c1-13(2)18-10-19(17(9)20(21)11-18)12-22-23(14(3)4,15(5)6)16(7)8/h14-16,18H,1,10-12H2,2-9H3/t18-/m0/s1
InChIKeyRXQUPEAZMSDEEA-SFHVURJKSA-N
MW336.59 g/mol
LogP6.05
Rot. Bonds7

About (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one

(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one (PubChem CID 134945473) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
PubChem CID134945473
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)=C(CO[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C20H36O2Si/c1-13(2)18-10-19(17(9)20(21)11-18)12-22-23(14(3)4,15(5)6)16(7)8/h14-16,18H,1,10-12H2,2-9H3/t18-/m0/s1
InChIKeyRXQUPEAZMSDEEA-SFHVURJKSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.05
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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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
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-methylidene-3-propan-2-ylcyclopent-2-en-1-one
CID 10334655
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
3-[(E)-2-methyl-6-tri(propan-2-yl)silyloxyhex-1-enyl]-4-propan-2-ylcyclohexan-1-one
CID 15071506
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
3-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]cyclohexan-1-one
CID 101625783
(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
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
CID 134967159
(4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 135039907
(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 135070558

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one?
The IUPAC name of (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one (CID 134945473) is (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one?
The canonical SMILES for (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one is C=C(C)[C@@H]1CC(=O)C(C)=C(CO[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one?
The InChIKey is RXQUPEAZMSDEEA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-13(2)18-10-19(17(9)20(21)11-18)12-22-23(14(3)4,15(5)6)16(7)8/h14-16,18H,1,10-12H2,2-9H3/t18-/m0/s1.
What are the key properties of (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one?
(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one has a molecular weight of 336.59 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 134945473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).