(1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol

C22H40O2Si — CID 72701082

IUPAC(1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1CC/C(C)=C/CC[C@@]2(C)C[C@H]2[C@H]1O
InChIInChI=1S/C22H40O2Si/c1-16-10-9-13-22(6)14-19(22)20(23)18(12-11-16)17(2)15-24-25(7,8)21(3,4)5/h10,18-20,23H,2,9,11-15H2,1,3-8H3/b16-10+/t18-,19-,20-,22-/m0/s1
InChIKeyLKARXIYKOCVWJJ-QDXOQBOKSA-N
MW364.65 g/mol
LogP6.09
Rot. Bonds4

About (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol

(1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol (PubChem CID 72701082) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol.

Molecular Properties

Compound Name(1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol
PubChem CID72701082
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1CC/C(C)=C/CC[C@@]2(C)C[C@H]2[C@H]1O
InChIInChI=1S/C22H40O2Si/c1-16-10-9-13-22(6)14-19(22)20(23)18(12-11-16)17(2)15-24-25(7,8)21(3,4)5/h10,18-20,23H,2,9,11-15H2,1,3-8H3/b16-10+/t18-,19-,20-,22-/m0/s1
InChIKeyLKARXIYKOCVWJJ-QDXOQBOKSA-N
XLogP6.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol?
The IUPAC name of (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol (CID 72701082) is (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol.
What is the SMILES notation for (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol?
The canonical SMILES for (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol is C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1CC/C(C)=C/CC[C@@]2(C)C[C@H]2[C@H]1O.
What is the InChIKey of (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol?
The InChIKey is LKARXIYKOCVWJJ-QDXOQBOKSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-16-10-9-13-22(6)14-19(22)20(23)18(12-11-16)17(2)15-24-25(7,8)21(3,4)5/h10,18-20,23H,2,9,11-15H2,1,3-8H3/b16-10+/t18-,19-,20-,22-/m0/s1.
What are the key properties of (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol?
(1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol has a molecular weight of 364.65 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol is sourced from PubChem (CID 72701082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).