(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

C21H38O3Si — CID 46243245

IUPAC(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
SMILESCC(C)[C@]12C=C3[C@@H](CC[C@]3(C)O)[C@](C)(O1)[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C21H38O3Si/c1-14(2)21-12-16-15(10-11-19(16,6)22)20(7,24-21)17(13-21)23-25(8,9)18(3,4)5/h12,14-15,17,22H,10-11,13H2,1-9H3/t15-,17-,19+,20+,21-/m1/s1
InChIKeyGPFBHPGWMNWVNZ-NIAVFTRYSA-N
MW366.62 g/mol
LogP5.05
Rot. Bonds3

About (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

(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 (PubChem CID 46243245) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46243245
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(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
SMILESCC(C)[C@]12C=C3[C@@H](CC[C@]3(C)O)[C@](C)(O1)[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C21H38O3Si/c1-14(2)21-12-16-15(10-11-19(16,6)22)20(7,24-21)17(13-21)23-25(8,9)18(3,4)5/h12,14-15,17,22H,10-11,13H2,1-9H3/t15-,17-,19+,20+,21-/m1/s1
InChIKeyGPFBHPGWMNWVNZ-NIAVFTRYSA-N
XLogP5.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.05
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@]12C=C3[C@@H](CC[C@]3(C)O)[C@](C)(O1)[C@H](O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of (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?
The InChIKey is GPFBHPGWMNWVNZ-NIAVFTRYSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-14(2)21-12-16-15(10-11-19(16,6)22)20(7,24-21)17(13-21)23-25(8,9)18(3,4)5/h12,14-15,17,22H,10-11,13H2,1-9H3/t15-,17-,19+,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.62 g/mol, XLogP of 5.05, 3 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)-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 is sourced from PubChem (CID 46243245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).