[5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane

C29H52O4Si — CID 134946882

IUPAC[5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCCC1(C)C2C[C@]3(CC=C(C)C)C(OC)=CC[C@H]1[C@]3(OC)O2
InChIInChI=1S/C29H52O4Si/c1-11-34(12-2,13-3)33-26(6,7)18-14-19-27(8)23-15-16-24(30-9)28(20-17-22(4)5)21-25(27)32-29(23,28)31-10/h16-17,23,25H,11-15,18-21H2,1-10H3/t23-,25?,27?,28-,29+/m1/s1
InChIKeyRQNOXJJAHLOCBH-YWHLWCGFSA-N
MW492.82 g/mol
LogP8.00
Rot. Bonds13

About [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane

[5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane (PubChem CID 134946882) has the molecular formula C29H52O4Si and a molecular weight of 492.82 g/mol. Its IUPAC name is [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane
PubChem CID134946882
Molecular FormulaC29H52O4Si
Molecular Weight492.82 g/mol
Exact Mass492.36
IUPAC Name[5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCCC1(C)C2C[C@]3(CC=C(C)C)C(OC)=CC[C@H]1[C@]3(OC)O2
InChIInChI=1S/C29H52O4Si/c1-11-34(12-2,13-3)33-26(6,7)18-14-19-27(8)23-15-16-24(30-9)28(20-17-22(4)5)21-25(27)32-29(23,28)31-10/h16-17,23,25H,11-15,18-21H2,1-10H3/t23-,25?,27?,28-,29+/m1/s1
InChIKeyRQNOXJJAHLOCBH-YWHLWCGFSA-N
XLogP8.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[5-[(2S,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane
CID 90123720
(1R,3R,7R,8S,10S)-4-methoxy-8,10-dimethyl-3-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-4-ene
CID 90139121
(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 71499450
(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one
CID 71109639
(1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione
CID 90123985
4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
CID 78096257
(9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one
CID 90139149
methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate
CID 162970635
(9R)-6,9-dimethoxy-2,9-dimethyl-5-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-7-trimethylsilyltricyclo[3.3.1.01,3]non-6-en-8-one
CID 90139134
5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 24749109
(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one
CID 11832758
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226

Frequently Asked Questions

What is the IUPAC name of [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane?
The IUPAC name of [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane (CID 134946882) is [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane.
What is the SMILES notation for [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane?
The canonical SMILES for [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(C)(C)CCCC1(C)C2C[C@]3(CC=C(C)C)C(OC)=CC[C@H]1[C@]3(OC)O2.
What is the InChIKey of [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane?
The InChIKey is RQNOXJJAHLOCBH-YWHLWCGFSA-N. The full InChI is InChI=1S/C29H52O4Si/c1-11-34(12-2,13-3)33-26(6,7)18-14-19-27(8)23-15-16-24(30-9)28(20-17-22(4)5)21-25(27)32-29(23,28)31-10/h16-17,23,25H,11-15,18-21H2,1-10H3/t23-,25?,27?,28-,29+/m1/s1.
What are the key properties of [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane?
[5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane has a molecular weight of 492.82 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R,3R,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane is sourced from PubChem (CID 134946882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).