(1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol

C21H36O3Si — CID 139256632

IUPAC(1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol
SMILESCC1=C2[C@@H](C[C@@H]1O)[C@@]1(C)C=C[C@](C(C)C)(O1)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-13(2)21-11-10-20(7,24-21)15-12-16(22)14(3)17(15)18(21)23-25(8,9)19(4,5)6/h10-11,13,15-16,18,22H,12H2,1-9H3/t15-,16+,18-,20-,21-/m1/s1
InChIKeyMZCLTVIJSWYQIX-YXYLECDTSA-N
MW364.60 g/mol
LogP4.83
Rot. Bonds3

About (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol

(1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol (PubChem CID 139256632) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol.

Molecular Properties

Compound Name(1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol
PubChem CID139256632
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol
SMILESCC1=C2[C@@H](C[C@@H]1O)[C@@]1(C)C=C[C@](C(C)C)(O1)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-13(2)21-11-10-20(7,24-21)15-12-16(22)14(3)17(15)18(21)23-25(8,9)19(4,5)6/h10-11,13,15-16,18,22H,12H2,1-9H3/t15-,16+,18-,20-,21-/m1/s1
InChIKeyMZCLTVIJSWYQIX-YXYLECDTSA-N
XLogP4.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol with MolForge

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Related Compounds

(1S,2R,5S,8R,10R)-1,5-dimethyl-8-propan-2-yl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol
CID 46243244
(1S,2R,5S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol
CID 46243245
(1S,2R,4S,7R,8R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-4-ol
CID 46919355
(1S,2R,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-ol
CID 53475902
(1S,2R,5R,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol
CID 60149616
(1S,2S,7S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-ol
CID 135021972
(1S,7R,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-ol
CID 135041761
(1S,2S,7R,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-ol
CID 135041762
(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-ol
CID 135042757
(-)-1R,2R,6S,8S,10R-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-ol
CID 145925768
(1S,2R,5S,8R,10R)-8-cyclohexyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol
CID 140868863
(1S,2R,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-ol
CID 140868873

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol?
The IUPAC name of (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol (CID 139256632) is (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol.
What is the SMILES notation for (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol?
The canonical SMILES for (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol is CC1=C2[C@@H](C[C@@H]1O)[C@@]1(C)C=C[C@](C(C)C)(O1)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol?
The InChIKey is MZCLTVIJSWYQIX-YXYLECDTSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-13(2)21-11-10-20(7,24-21)15-12-16(22)14(3)17(15)18(21)23-25(8,9)19(4,5)6/h10-11,13,15-16,18,22H,12H2,1-9H3/t15-,16+,18-,20-,21-/m1/s1.
What are the key properties of (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol?
(1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol has a molecular weight of 364.60 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-ol is sourced from PubChem (CID 139256632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).