[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate

C38H67NO5SSi2 — CID 102255141

IUPAC[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate
SMILESC=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)c1csc(C)n1
InChIInChI=1S/C38H67NO5SSi2/c1-19-21-26(3)22-23-31(30-25-45-29(6)39-30)42-33(40)24-32(43-46(15,16)36(7,8)9)38(13,14)35(41)28(5)34(27(4)20-2)44-47(17,18)37(10,11)12/h19-20,22,25,27-28,31-32,34H,1-2,21,23-24H2,3-18H3/b26-22-/t27-,28+,31-,32-,34-/m0/s1
InChIKeyPJDBIXKJNXDJPK-FCWNRHPISA-N
MW706.20 g/mol
LogP11.17
Rot. Bonds18

About [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate

[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate (PubChem CID 102255141) has the molecular formula C38H67NO5SSi2 and a molecular weight of 706.20 g/mol. Its IUPAC name is [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate.

Molecular Properties

Compound Name[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate
PubChem CID102255141
Molecular FormulaC38H67NO5SSi2
Molecular Weight706.20 g/mol
Exact Mass705.43
IUPAC Name[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate
SMILESC=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)c1csc(C)n1
InChIInChI=1S/C38H67NO5SSi2/c1-19-21-26(3)22-23-31(30-25-45-29(6)39-30)42-33(40)24-32(43-46(15,16)36(7,8)9)38(13,14)35(41)28(5)34(27(4)20-2)44-47(17,18)37(10,11)12/h19-20,22,25,27-28,31-32,34H,1-2,21,23-24H2,3-18H3/b26-22-/t27-,28+,31-,32-,34-/m0/s1
InChIKeyPJDBIXKJNXDJPK-FCWNRHPISA-N
XLogP11.17
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.20
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The IUPAC name of [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate (CID 102255141) is [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate.
What is the SMILES notation for [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The canonical SMILES for [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate is C=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)c1csc(C)n1.
What is the InChIKey of [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The InChIKey is PJDBIXKJNXDJPK-FCWNRHPISA-N. The full InChI is InChI=1S/C38H67NO5SSi2/c1-19-21-26(3)22-23-31(30-25-45-29(6)39-30)42-33(40)24-32(43-46(15,16)36(7,8)9)38(13,14)35(41)28(5)34(27(4)20-2)44-47(17,18)37(10,11)12/h19-20,22,25,27-28,31-32,34H,1-2,21,23-24H2,3-18H3/b26-22-/t27-,28+,31-,32-,34-/m0/s1.
What are the key properties of [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate has a molecular weight of 706.20 g/mol, XLogP of 11.17, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate is sourced from PubChem (CID 102255141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).