methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate

C30H54O6Si2 — CID 11734467

IUPACmethyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate
SMILESCOC(=O)/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)/C=C(/C#C[Si](C)(C)C)COC(C)=O
InChIInChI=1S/C30H54O6Si2/c1-21(18-27(32)34-9)17-23(3)29(36-38(13,14)30(6,7)8)24(4)28(33)22(2)19-26(20-35-25(5)31)15-16-37(10,11)12/h18-19,22-24,28-29,33H,17,20H2,1-14H3/b21-18+,26-19-/t22-,23+,24-,28-,29-/m1/s1
InChIKeyMQJPNZUKACBIHK-JVVWENPSSA-N
MW566.93 g/mol
LogP6.53
Rot. Bonds12

About methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate

methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate (PubChem CID 11734467) has the molecular formula C30H54O6Si2 and a molecular weight of 566.93 g/mol. Its IUPAC name is methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate.

Molecular Properties

Compound Namemethyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate
PubChem CID11734467
Molecular FormulaC30H54O6Si2
Molecular Weight566.93 g/mol
Exact Mass566.35
IUPAC Namemethyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate
SMILESCOC(=O)/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)/C=C(/C#C[Si](C)(C)C)COC(C)=O
InChIInChI=1S/C30H54O6Si2/c1-21(18-27(32)34-9)17-23(3)29(36-38(13,14)30(6,7)8)24(4)28(33)22(2)19-26(20-35-25(5)31)15-16-37(10,11)12/h18-19,22-24,28-29,33H,17,20H2,1-14H3/b21-18+,26-19-/t22-,23+,24-,28-,29-/m1/s1
InChIKeyMQJPNZUKACBIHK-JVVWENPSSA-N
XLogP6.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.93
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate?
The IUPAC name of methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate (CID 11734467) is methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate.
What is the SMILES notation for methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate?
The canonical SMILES for methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate is COC(=O)/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)/C=C(/C#C[Si](C)(C)C)COC(C)=O.
What is the InChIKey of methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate?
The InChIKey is MQJPNZUKACBIHK-JVVWENPSSA-N. The full InChI is InChI=1S/C30H54O6Si2/c1-21(18-27(32)34-9)17-23(3)29(36-38(13,14)30(6,7)8)24(4)28(33)22(2)19-26(20-35-25(5)31)15-16-37(10,11)12/h18-19,22-24,28-29,33H,17,20H2,1-14H3/b21-18+,26-19-/t22-,23+,24-,28-,29-/m1/s1.
What are the key properties of methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate?
methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate has a molecular weight of 566.93 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate is sourced from PubChem (CID 11734467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).