(2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol

C25H42O4Si — CID 44551583

IUPAC(2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol
SMILESCCC(=CO[C@@]12CC(C)=C[C@]3(CO1)[C@H](O[Si](C)(C)C(C)(C)C)C/C(=C\CO)[C@@H]23)CC
InChIInChI=1S/C25H42O4Si/c1-9-19(10-2)16-27-25-15-18(3)14-24(17-28-25)21(13-20(11-12-26)22(24)25)29-30(7,8)23(4,5)6/h11,14,16,21-22,26H,9-10,12-13,15,17H2,1-8H3/b20-11+/t21-,22-,24+,25+/m1/s1
InChIKeyFWEVJPQAAQVNQN-QMMBWGNOSA-N
MW434.69 g/mol
LogP6.10
Rot. Bonds7

About (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol

(2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol (PubChem CID 44551583) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol
PubChem CID44551583
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name(2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol
SMILESCCC(=CO[C@@]12CC(C)=C[C@]3(CO1)[C@H](O[Si](C)(C)C(C)(C)C)C/C(=C\CO)[C@@H]23)CC
InChIInChI=1S/C25H42O4Si/c1-9-19(10-2)16-27-25-15-18(3)14-24(17-28-25)21(13-20(11-12-26)22(24)25)29-30(7,8)23(4,5)6/h11,14,16,21-22,26H,9-10,12-13,15,17H2,1-8H3/b20-11+/t21-,22-,24+,25+/m1/s1
InChIKeyFWEVJPQAAQVNQN-QMMBWGNOSA-N
XLogP6.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol?
The IUPAC name of (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol (CID 44551583) is (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol is CCC(=CO[C@@]12CC(C)=C[C@]3(CO1)[C@H](O[Si](C)(C)C(C)(C)C)C/C(=C\CO)[C@@H]23)CC.
What is the InChIKey of (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol?
The InChIKey is FWEVJPQAAQVNQN-QMMBWGNOSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-9-19(10-2)16-27-25-15-18(3)14-24(17-28-25)21(13-20(11-12-26)22(24)25)29-30(7,8)23(4,5)6/h11,14,16,21-22,26H,9-10,12-13,15,17H2,1-8H3/b20-11+/t21-,22-,24+,25+/m1/s1.
What are the key properties of (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol?
(2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol has a molecular weight of 434.69 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]ethanol is sourced from PubChem (CID 44551583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).