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

C24H42O3Si — CID 140868877

IUPAC(1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C3CCCCC3)C=C3[C@@H](CC[C@]3(C)O)[C@]1(C)O2
InChIInChI=1S/C24H42O3Si/c1-21(2,3)28(6,7)26-20-16-24(17-11-9-8-10-12-17)15-19-18(23(20,5)27-24)13-14-22(19,4)25/h15,17-18,20,25H,8-14,16H2,1-7H3/t18-,20-,22+,23+,24+/m1/s1
InChIKeyDZZGPEZLMOEJMM-MSHBDYGVSA-N
MW406.68 g/mol
LogP5.98
Rot. Bonds3

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

(1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol (PubChem CID 140868877) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is (1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol.

Molecular Properties

Compound Name(1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol
PubChem CID140868877
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Name(1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C3CCCCC3)C=C3[C@@H](CC[C@]3(C)O)[C@]1(C)O2
InChIInChI=1S/C24H42O3Si/c1-21(2,3)28(6,7)26-20-16-24(17-11-9-8-10-12-17)15-19-18(23(20,5)27-24)13-14-22(19,4)25/h15,17-18,20,25H,8-14,16H2,1-7H3/t18-,20-,22+,23+,24+/m1/s1
InChIKeyDZZGPEZLMOEJMM-MSHBDYGVSA-N
XLogP5.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 55.98
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,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol?
The IUPAC name of (1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol (CID 140868877) is (1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol.
What is the SMILES notation for (1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol?
The canonical SMILES for (1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C3CCCCC3)C=C3[C@@H](CC[C@]3(C)O)[C@]1(C)O2.
What is the InChIKey of (1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol?
The InChIKey is DZZGPEZLMOEJMM-MSHBDYGVSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-21(2,3)28(6,7)26-20-16-24(17-11-9-8-10-12-17)15-19-18(23(20,5)27-24)13-14-22(19,4)25/h15,17-18,20,25H,8-14,16H2,1-7H3/t18-,20-,22+,23+,24+/m1/s1.
What are the key properties of (1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol?
(1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol has a molecular weight of 406.68 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-ol is sourced from PubChem (CID 140868877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).