(1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol

C22H40O3Si — CID 140868874

IUPAC(1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol
SMILESCC[Si](CC)(CC)O[C@@]1(C)CC[C@@H]2C1=C[C@@]1(C(C)(C)C)C[C@@H](O)[C@@]2(C)O1
InChIInChI=1S/C22H40O3Si/c1-9-26(10-2,11-3)25-20(7)13-12-16-17(20)14-22(19(4,5)6)15-18(23)21(16,8)24-22/h14,16,18,23H,9-13,15H2,1-8H3/t16-,18-,20+,21+,22+/m1/s1
InChIKeyFCKMYMKVLZSZGY-GKADJBRLSA-N
MW380.65 g/mol
LogP5.44
Rot. Bonds5

About (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol

(1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol (PubChem CID 140868874) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol.

Molecular Properties

Compound Name(1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol
PubChem CID140868874
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name(1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol
SMILESCC[Si](CC)(CC)O[C@@]1(C)CC[C@@H]2C1=C[C@@]1(C(C)(C)C)C[C@@H](O)[C@@]2(C)O1
InChIInChI=1S/C22H40O3Si/c1-9-26(10-2,11-3)25-20(7)13-12-16-17(20)14-22(19(4,5)6)15-18(23)21(16,8)24-22/h14,16,18,23H,9-13,15H2,1-8H3/t16-,18-,20+,21+,22+/m1/s1
InChIKeyFCKMYMKVLZSZGY-GKADJBRLSA-N
XLogP5.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol?
The IUPAC name of (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol (CID 140868874) is (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol.
What is the SMILES notation for (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol?
The canonical SMILES for (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol is CC[Si](CC)(CC)O[C@@]1(C)CC[C@@H]2C1=C[C@@]1(C(C)(C)C)C[C@@H](O)[C@@]2(C)O1.
What is the InChIKey of (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol?
The InChIKey is FCKMYMKVLZSZGY-GKADJBRLSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-9-26(10-2,11-3)25-20(7)13-12-16-17(20)14-22(19(4,5)6)15-18(23)21(16,8)24-22/h14,16,18,23H,9-13,15H2,1-8H3/t16-,18-,20+,21+,22+/m1/s1.
What are the key properties of (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol?
(1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol has a molecular weight of 380.65 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8R,10R)-8-tert-butyl-1,5-dimethyl-5-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol is sourced from PubChem (CID 140868874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).