(1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol

C19H30O3Si — CID 102160570

IUPAC(1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
SMILESCC/C=C/O[C@@]12CC(C)=C[C@]3(CO1)[C@H](O)C/C(=C\[Si](C)(C)C)[C@@H]23
InChIInChI=1S/C19H30O3Si/c1-6-7-8-21-19-11-14(2)10-18(13-22-19)16(20)9-15(17(18)19)12-23(3,4)5/h7-8,10,12,16-17,20H,6,9,11,13H2,1-5H3/b8-7+,15-12+/t16-,17-,18+,19+/m1/s1
InChIKeyIQRBHEPSBNFHEY-XNWWYGABSA-N
MW334.53 g/mol
LogP4.17
Rot. Bonds4

About (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol

(1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol (PubChem CID 102160570) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
PubChem CID102160570
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name(1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
SMILESCC/C=C/O[C@@]12CC(C)=C[C@]3(CO1)[C@H](O)C/C(=C\[Si](C)(C)C)[C@@H]23
InChIInChI=1S/C19H30O3Si/c1-6-7-8-21-19-11-14(2)10-18(13-22-19)16(20)9-15(17(18)19)12-23(3,4)5/h7-8,10,12,16-17,20H,6,9,11,13H2,1-5H3/b8-7+,15-12+/t16-,17-,18+,19+/m1/s1
InChIKeyIQRBHEPSBNFHEY-XNWWYGABSA-N
XLogP4.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(1S,2R,4R,5R,8R,14R)-10-methyl-5-trimethylsilyl-7,13-dioxatetracyclo[6.3.2.11,4.08,14]tetradec-10-en-2-ol
CID 101413557
[(1S,3aS,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934009
[(1S,3aS,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934597
(1S,2R,4Z,5S,6R)-6-[(Z)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
CID 139265902
[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 162417034
(1S,2R,4E,5S,6R)-6-[(Z)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
CID 44551397
(1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
CID 44551490
(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
(1S,2R,4E,5S,6S)-6,8-dimethyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
CID 101413550
(1S,2R,4Z,5S,6S)-6,8-dimethyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
CID 101413551
(1S,2R,4E,5S,6S)-6-methoxy-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
CID 101413555

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol?
The IUPAC name of (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol (CID 102160570) is (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol.
What is the SMILES notation for (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol?
The canonical SMILES for (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol is CC/C=C/O[C@@]12CC(C)=C[C@]3(CO1)[C@H](O)C/C(=C\[Si](C)(C)C)[C@@H]23.
What is the InChIKey of (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol?
The InChIKey is IQRBHEPSBNFHEY-XNWWYGABSA-N. The full InChI is InChI=1S/C19H30O3Si/c1-6-7-8-21-19-11-14(2)10-18(13-22-19)16(20)9-15(17(18)19)12-23(3,4)5/h7-8,10,12,16-17,20H,6,9,11,13H2,1-5H3/b8-7+,15-12+/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol?
(1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol has a molecular weight of 334.53 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol is sourced from PubChem (CID 102160570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).