methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate

C37H72O5Si2 — CID 89359713

IUPACmethyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate
SMILESCC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)/C=C\C(=O)OC
InChIInChI=1S/C37H72O5Si2/c1-19-20-21-27(3)33(39)31(7)35(42-44(17,18)37(11,12)13)30(6)25-26(2)24-29(5)34(28(4)22-23-32(38)40-14)41-43(15,16)36(8,9)10/h20-24,27-31,33-35,39H,19,25H2,1-18H3/b21-20-,23-22-,26-24-/t27?,28?,29-,30-,31+,33-,34-,35+/m0/s1
InChIKeyBMMBJWIUECNFRC-ZCPAAXJHSA-N
MW653.15 g/mol
LogP10.34
Rot. Bonds17

About methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate

methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate (PubChem CID 89359713) has the molecular formula C37H72O5Si2 and a molecular weight of 653.15 g/mol. Its IUPAC name is methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate.

Molecular Properties

Compound Namemethyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate
PubChem CID89359713
Molecular FormulaC37H72O5Si2
Molecular Weight653.15 g/mol
Exact Mass652.49
IUPAC Namemethyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate
SMILESCC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)/C=C\C(=O)OC
InChIInChI=1S/C37H72O5Si2/c1-19-20-21-27(3)33(39)31(7)35(42-44(17,18)37(11,12)13)30(6)25-26(2)24-29(5)34(28(4)22-23-32(38)40-14)41-43(15,16)36(8,9)10/h20-24,27-31,33-35,39H,19,25H2,1-18H3/b21-20-,23-22-,26-24-/t27?,28?,29-,30-,31+,33-,34-,35+/m0/s1
InChIKeyBMMBJWIUECNFRC-ZCPAAXJHSA-N
XLogP10.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.15
LogP ≤ 510.34
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'}

Analyze methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate?
The IUPAC name of methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate (CID 89359713) is methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate.
What is the SMILES notation for methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate?
The canonical SMILES for methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate is CC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)/C=C\C(=O)OC.
What is the InChIKey of methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate?
The InChIKey is BMMBJWIUECNFRC-ZCPAAXJHSA-N. The full InChI is InChI=1S/C37H72O5Si2/c1-19-20-21-27(3)33(39)31(7)35(42-44(17,18)37(11,12)13)30(6)25-26(2)24-29(5)34(28(4)22-23-32(38)40-14)41-43(15,16)36(8,9)10/h20-24,27-31,33-35,39H,19,25H2,1-18H3/b21-20-,23-22-,26-24-/t27?,28?,29-,30-,31+,33-,34-,35+/m0/s1.
What are the key properties of methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate?
methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate has a molecular weight of 653.15 g/mol, XLogP of 10.34, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate is sourced from PubChem (CID 89359713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).