(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol

C31H58O4Si — CID 54589546

IUPAC(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol
SMILESCCC(=C\C(C)=C\[C@H](C)[C@H](OCOC)[C@H](/C=C(\CC)CO)CC)/C=C(\CC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O4Si/c1-13-26(19-28(15-3)22-35-36(11,12)31(7,8)9)18-24(5)17-25(6)30(34-23-33-10)29(16-4)20-27(14-2)21-32/h17-20,25,29-30,32H,13-16,21-23H2,1-12H3/b24-17+,26-18+,27-20+,28-19+/t25-,29-,30-/m0/s1
InChIKeyAXRGYCQSGSYCAX-FQQFEEISSA-N
MW522.89 g/mol
LogP8.61
Rot. Bonds17

About (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol

(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol (PubChem CID 54589546) has the molecular formula C31H58O4Si and a molecular weight of 522.89 g/mol. Its IUPAC name is (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol.

Molecular Properties

Compound Name(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol
PubChem CID54589546
Molecular FormulaC31H58O4Si
Molecular Weight522.89 g/mol
Exact Mass522.41
IUPAC Name(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol
SMILESCCC(=C\C(C)=C\[C@H](C)[C@H](OCOC)[C@H](/C=C(\CC)CO)CC)/C=C(\CC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O4Si/c1-13-26(19-28(15-3)22-35-36(11,12)31(7,8)9)18-24(5)17-25(6)30(34-23-33-10)29(16-4)20-27(14-2)21-32/h17-20,25,29-30,32H,13-16,21-23H2,1-12H3/b24-17+,26-18+,27-20+,28-19+/t25-,29-,30-/m0/s1
InChIKeyAXRGYCQSGSYCAX-FQQFEEISSA-N
XLogP8.61
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.89
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol?
The IUPAC name of (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol (CID 54589546) is (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol.
What is the SMILES notation for (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol?
The canonical SMILES for (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol is CCC(=C\C(C)=C\[C@H](C)[C@H](OCOC)[C@H](/C=C(\CC)CO)CC)/C=C(\CC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol?
The InChIKey is AXRGYCQSGSYCAX-FQQFEEISSA-N. The full InChI is InChI=1S/C31H58O4Si/c1-13-26(19-28(15-3)22-35-36(11,12)31(7,8)9)18-24(5)17-25(6)30(34-23-33-10)29(16-4)20-27(14-2)21-32/h17-20,25,29-30,32H,13-16,21-23H2,1-12H3/b24-17+,26-18+,27-20+,28-19+/t25-,29-,30-/m0/s1.
What are the key properties of (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol?
(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol has a molecular weight of 522.89 g/mol, XLogP of 8.61, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraen-1-ol is sourced from PubChem (CID 54589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).