[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate

C37H64O5Si2 — CID 102175238

IUPAC[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/C=C(\C)CC(C=C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C37H64O5Si2/c1-16-19-32-23-29(4)24-33(40-32)25-30(5)26-34(27-39-43(12,13)36(6,7)8)41-35(38)21-18-20-28(3)22-31(17-2)42-44(14,15)37(9,10)11/h16-18,20-21,25,31-34H,1-2,4,19,22-24,26-27H2,3,5-15H3/b21-18+,28-20+,30-25+/t31?,32-,33-,34-/m0/s1
InChIKeyUVZBXDBSEJDBMI-CRLMJZEBSA-N
MW645.09 g/mol
LogP10.41
Rot. Bonds16

About [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate

[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate (PubChem CID 102175238) has the molecular formula C37H64O5Si2 and a molecular weight of 645.09 g/mol. Its IUPAC name is [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate.

Molecular Properties

Compound Name[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
PubChem CID102175238
Molecular FormulaC37H64O5Si2
Molecular Weight645.09 g/mol
Exact Mass644.43
IUPAC Name[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/C=C(\C)CC(C=C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C37H64O5Si2/c1-16-19-32-23-29(4)24-33(40-32)25-30(5)26-34(27-39-43(12,13)36(6,7)8)41-35(38)21-18-20-28(3)22-31(17-2)42-44(14,15)37(9,10)11/h16-18,20-21,25,31-34H,1-2,4,19,22-24,26-27H2,3,5-15H3/b21-18+,28-20+,30-25+/t31?,32-,33-,34-/m0/s1
InChIKeyUVZBXDBSEJDBMI-CRLMJZEBSA-N
XLogP10.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.09
LogP ≤ 510.41
H-Bond Donors ≤ 50
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 [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate?
The IUPAC name of [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate (CID 102175238) is [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate.
What is the SMILES notation for [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate?
The canonical SMILES for [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate is C=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/C=C(\C)CC(C=C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate?
The InChIKey is UVZBXDBSEJDBMI-CRLMJZEBSA-N. The full InChI is InChI=1S/C37H64O5Si2/c1-16-19-32-23-29(4)24-33(40-32)25-30(5)26-34(27-39-43(12,13)36(6,7)8)41-35(38)21-18-20-28(3)22-31(17-2)42-44(14,15)37(9,10)11/h16-18,20-21,25,31-34H,1-2,4,19,22-24,26-27H2,3,5-15H3/b21-18+,28-20+,30-25+/t31?,32-,33-,34-/m0/s1.
What are the key properties of [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate?
[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate has a molecular weight of 645.09 g/mol, XLogP of 10.41, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate is sourced from PubChem (CID 102175238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).