(5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one

C29H50O3Si — CID 11488352

IUPAC(5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one
SMILESC=CCC/C(C)=C/C(O[Si](C)(C)C(C)(C)C)C1=C(OCC)C[C@@H](C)[C@@](C)(CCC(=C)C)C1=O
InChIInChI=1S/C29H50O3Si/c1-13-15-16-22(5)19-25(32-33(11,12)28(7,8)9)26-24(31-14-2)20-23(6)29(10,27(26)30)18-17-21(3)4/h13,19,23,25H,1,3,14-18,20H2,2,4-12H3/b22-19+/t23-,25?,29-/m1/s1
InChIKeyUCYKUVNLOXBNHI-XNWSZPAJSA-N
MW474.80 g/mol
LogP8.55
Rot. Bonds12

About (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one

(5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one (PubChem CID 11488352) has the molecular formula C29H50O3Si and a molecular weight of 474.80 g/mol. Its IUPAC name is (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one
PubChem CID11488352
Molecular FormulaC29H50O3Si
Molecular Weight474.80 g/mol
Exact Mass474.35
IUPAC Name(5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one
SMILESC=CCC/C(C)=C/C(O[Si](C)(C)C(C)(C)C)C1=C(OCC)C[C@@H](C)[C@@](C)(CCC(=C)C)C1=O
InChIInChI=1S/C29H50O3Si/c1-13-15-16-22(5)19-25(32-33(11,12)28(7,8)9)26-24(31-14-2)20-23(6)29(10,27(26)30)18-17-21(3)4/h13,19,23,25H,1,3,14-18,20H2,2,4-12H3/b22-19+/t23-,25?,29-/m1/s1
InChIKeyUCYKUVNLOXBNHI-XNWSZPAJSA-N
XLogP8.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3E,7E,11S)-13-methoxy-4,8,11-trimethyl-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7,12-tetraen-15-one
CID 24178865
(2S,3E,7E,11R)-13-methoxy-4,8,11-trimethyl-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7,12-tetraen-15-one
CID 24178866
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
(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
(2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one
CID 139039094
(3R,7R)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-7-(3-methylbut-2-en-1-yl)-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786780
(3R,7R)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-7-((3-methyloxiran-2-yl)methyl)-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786783
(3R,7R)-7-((E)-but-2-en-1-yl)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786860
3-Ethoxy-6-(5-methyl-1-trimethylsiloxy-4-hexenyl)-2-cyclohexen-1-one
CID 101618285
6-(1-Dimethylsilyloxy-4,4-dimethylpentyl)-3-ethoxycyclohex-2-en-1-one
CID 173089362
6-(3-Dimethylsilyloxy-4,4-dimethylpentyl)-3-ethoxycyclohex-2-en-1-one
CID 173089364
(5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
CID 11152197

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one (CID 11488352) is (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one is C=CCC/C(C)=C/C(O[Si](C)(C)C(C)(C)C)C1=C(OCC)C[C@@H](C)[C@@](C)(CCC(=C)C)C1=O.
What is the InChIKey of (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one?
The InChIKey is UCYKUVNLOXBNHI-XNWSZPAJSA-N. The full InChI is InChI=1S/C29H50O3Si/c1-13-15-16-22(5)19-25(32-33(11,12)28(7,8)9)26-24(31-14-2)20-23(6)29(10,27(26)30)18-17-21(3)4/h13,19,23,25H,1,3,14-18,20H2,2,4-12H3/b22-19+/t23-,25?,29-/m1/s1.
What are the key properties of (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one?
(5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one has a molecular weight of 474.80 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11488352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).