methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate

C27H49ClO4Si — CID 101131316

IUPACmethyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@H](C)[C@H](CC/C(C)=C\C(CCl)O[Si](C(C)C)(C(C)C)C(C)C)OC
InChIInChI=1S/C27H49ClO4Si/c1-19(2)33(20(3)4,21(5)6)32-25(18-28)17-22(7)15-16-26(30-10)23(8)13-12-14-24(9)27(29)31-11/h12-14,17,19-21,23,25-26H,15-16,18H2,1-11H3/b13-12+,22-17-,24-14+/t23-,25?,26-/m0/s1
InChIKeyJQXMQLJHGUQGKX-FASLZJHWSA-N
MW501.22 g/mol
LogP7.84
Rot. Bonds15

About methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate

methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate (PubChem CID 101131316) has the molecular formula C27H49ClO4Si and a molecular weight of 501.22 g/mol. Its IUPAC name is methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate
PubChem CID101131316
Molecular FormulaC27H49ClO4Si
Molecular Weight501.22 g/mol
Exact Mass500.31
IUPAC Namemethyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@H](C)[C@H](CC/C(C)=C\C(CCl)O[Si](C(C)C)(C(C)C)C(C)C)OC
InChIInChI=1S/C27H49ClO4Si/c1-19(2)33(20(3)4,21(5)6)32-25(18-28)17-22(7)15-16-26(30-10)23(8)13-12-14-24(9)27(29)31-11/h12-14,17,19-21,23,25-26H,15-16,18H2,1-11H3/b13-12+,22-17-,24-14+/t23-,25?,26-/m0/s1
InChIKeyJQXMQLJHGUQGKX-FASLZJHWSA-N
XLogP7.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.22
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate with MolForge

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Related Compounds

(3Z,7R,8R,9E,11Z)-1-chloro-7-(methoxymethoxy)-4,8-dimethyl-13-tri(propan-2-yl)silyloxytrideca-3,9,11-trien-2-ol
CID 23242994
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate
CID 146161693
(E)-5-methoxy-4-methyloct-2-enal
CID 87291582
methyl 2,7,11-trimethyldodeca-2,4,10-trienoate
CID 54097352
methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate
CID 6055165
methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate
CID 11975139
(E,3R)-5-bromo-3-tri(propan-2-yl)silyloxyhex-4-enamide
CID 11824649
(E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
CID 174144541
methyl 4,8-dihydroxy-2-methylnon-2-enoate
CID 173440070
methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate
CID 102179839

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate?
The IUPAC name of methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate (CID 101131316) is methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate.
What is the SMILES notation for methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate?
The canonical SMILES for methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate is COC(=O)/C(C)=C/C=C/[C@H](C)[C@H](CC/C(C)=C\C(CCl)O[Si](C(C)C)(C(C)C)C(C)C)OC.
What is the InChIKey of methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate?
The InChIKey is JQXMQLJHGUQGKX-FASLZJHWSA-N. The full InChI is InChI=1S/C27H49ClO4Si/c1-19(2)33(20(3)4,21(5)6)32-25(18-28)17-22(7)15-16-26(30-10)23(8)13-12-14-24(9)27(29)31-11/h12-14,17,19-21,23,25-26H,15-16,18H2,1-11H3/b13-12+,22-17-,24-14+/t23-,25?,26-/m0/s1.
What are the key properties of methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate?
methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate has a molecular weight of 501.22 g/mol, XLogP of 7.84, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6S,7S,10Z)-13-chloro-7-methoxy-2,6,10-trimethyl-12-tri(propan-2-yl)silyloxytrideca-2,4,10-trienoate is sourced from PubChem (CID 101131316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).