tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane

C31H54O3Si — CID 11409487

IUPACtert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C31H54O3Si/c1-12-28(19-20-29-17-14-18-30(34-29)33-24(2)3)22-26(5)16-13-15-25(4)21-27(6)23-32-35(10,11)31(7,8)9/h13-15,18-22,24,26-27,29-30H,12,16-17,23H2,1-11H3/b15-13+,20-19+,25-21+,28-22-/t26-,27-,29-,30-/m1/s1
InChIKeyBAWAGBBKALDLMF-VRNDFBBJSA-N
MW502.86 g/mol
LogP9.16
Rot. Bonds13

About tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane

tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane (PubChem CID 11409487) has the molecular formula C31H54O3Si and a molecular weight of 502.86 g/mol. Its IUPAC name is tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane
PubChem CID11409487
Molecular FormulaC31H54O3Si
Molecular Weight502.86 g/mol
Exact Mass502.38
IUPAC Nametert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C31H54O3Si/c1-12-28(19-20-29-17-14-18-30(34-29)33-24(2)3)22-26(5)16-13-15-25(4)21-27(6)23-32-35(10,11)31(7,8)9/h13-15,18-22,24,26-27,29-30H,12,16-17,23H2,1-11H3/b15-13+,20-19+,25-21+,28-22-/t26-,27-,29-,30-/m1/s1
InChIKeyBAWAGBBKALDLMF-VRNDFBBJSA-N
XLogP9.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane (CID 11409487) is tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1.
What is the InChIKey of tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane?
The InChIKey is BAWAGBBKALDLMF-VRNDFBBJSA-N. The full InChI is InChI=1S/C31H54O3Si/c1-12-28(19-20-29-17-14-18-30(34-29)33-24(2)3)22-26(5)16-13-15-25(4)21-27(6)23-32-35(10,11)31(7,8)9/h13-15,18-22,24,26-27,29-30H,12,16-17,23H2,1-11H3/b15-13+,20-19+,25-21+,28-22-/t26-,27-,29-,30-/m1/s1.
What are the key properties of tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane?
tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane has a molecular weight of 502.86 g/mol, XLogP of 9.16, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenoxy]-dimethylsilane is sourced from PubChem (CID 11409487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).