[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate

C31H50O5Si — CID 134943406

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate
SMILESC=C[C@@H]1CC(=C)C[C@H](C/C=C/[C@@H](O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC(=C)C)O1
InChIInChI=1S/C31H50O5Si/c1-11-27-20-25(5)21-28(35-27)16-13-15-26(32)19-24(4)14-12-17-30(33)36-29(18-23(2)3)22-34-37(9,10)31(6,7)8/h11-15,17,26-29,32H,1-2,5,16,18-22H2,3-4,6-10H3/b15-13+,17-12+,24-14-/t26-,27-,28+,29+/m1/s1
InChIKeySBAPYJSTSYLDGV-DAHJBIOGSA-N
MW530.82 g/mol
LogP7.38
Rot. Bonds14

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate (PubChem CID 134943406) has the molecular formula C31H50O5Si and a molecular weight of 530.82 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate
PubChem CID134943406
Molecular FormulaC31H50O5Si
Molecular Weight530.82 g/mol
Exact Mass530.34
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate
SMILESC=C[C@@H]1CC(=C)C[C@H](C/C=C/[C@@H](O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC(=C)C)O1
InChIInChI=1S/C31H50O5Si/c1-11-27-20-25(5)21-28(35-27)16-13-15-26(32)19-24(4)14-12-17-30(33)36-29(18-23(2)3)22-34-37(9,10)31(6,7)8/h11-15,17,26-29,32H,1-2,5,16,18-22H2,3-4,6-10H3/b15-13+,17-12+,24-14-/t26-,27-,28+,29+/m1/s1
InChIKeySBAPYJSTSYLDGV-DAHJBIOGSA-N
XLogP7.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate (CID 134943406) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate is C=C[C@@H]1CC(=C)C[C@H](C/C=C/[C@@H](O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC(=C)C)O1.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate?
The InChIKey is SBAPYJSTSYLDGV-DAHJBIOGSA-N. The full InChI is InChI=1S/C31H50O5Si/c1-11-27-20-25(5)21-28(35-27)16-13-15-26(32)19-24(4)14-12-17-30(33)36-29(18-23(2)3)22-34-37(9,10)31(6,7)8/h11-15,17,26-29,32H,1-2,5,16,18-22H2,3-4,6-10H3/b15-13+,17-12+,24-14-/t26-,27-,28+,29+/m1/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate has a molecular weight of 530.82 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate is sourced from PubChem (CID 134943406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).