(3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol

C58H88O6Si3 — CID 11170583

IUPAC(3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol
SMILESC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](C[C@@H](/C=C\[C@H](C)[C@H](OCOC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C58H88O6Si3/c1-18-44(2)54(59)47(5)53(64-65(16,17)56(6,7)8)41-48(63-67(58(12,13)14,51-35-27-21-28-36-51)52-37-29-22-30-38-52)40-39-45(3)55(61-43-60-15)46(4)42-62-66(57(9,10)11,49-31-23-19-24-32-49)50-33-25-20-26-34-50/h18-40,44-48,53-55,59H,1,41-43H2,2-17H3/b40-39-/t44-,45-,46-,47-,48+,53-,54-,55-/m0/s1
InChIKeyXZJFYAMIXCZNQS-XEPPXDLESA-N
MW965.59 g/mol
LogP11.93
Rot. Bonds24

About (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol

(3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol (PubChem CID 11170583) has the molecular formula C58H88O6Si3 and a molecular weight of 965.59 g/mol. Its IUPAC name is (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol
PubChem CID11170583
Molecular FormulaC58H88O6Si3
Molecular Weight965.59 g/mol
Exact Mass964.59
IUPAC Name(3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol
SMILESC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](C[C@@H](/C=C\[C@H](C)[C@H](OCOC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C58H88O6Si3/c1-18-44(2)54(59)47(5)53(64-65(16,17)56(6,7)8)41-48(63-67(58(12,13)14,51-35-27-21-28-36-51)52-37-29-22-30-38-52)40-39-45(3)55(61-43-60-15)46(4)42-62-66(57(9,10)11,49-31-23-19-24-32-49)50-33-25-20-26-34-50/h18-40,44-48,53-55,59H,1,41-43H2,2-17H3/b40-39-/t44-,45-,46-,47-,48+,53-,54-,55-/m0/s1
InChIKeyXZJFYAMIXCZNQS-XEPPXDLESA-N
XLogP11.93
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.59
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol with MolForge

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Related Compounds

(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol
CID 101106261
tert-butyl-[(2S,3R,4R)-3-(methoxymethoxy)-2,4-dimethylhex-5-enoxy]-diphenylsilane
CID 132549370
(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentan-1-ol
CID 23248208
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
CID 102465380
tert-butyl-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-yl]oxy-diphenylsilane
CID 11250839
tert-butyl-[(5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)non-8-enoxy]-diphenylsilane
CID 24938591
(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
CID 71490044
(E,4R,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2,5,7-trimethyloct-2-en-1-ol
CID 57387274
(3S,4S,5R,6R)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyloct-7-ene-3,5-diol
CID 10788581

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol?
The IUPAC name of (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol (CID 11170583) is (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol is C=C[C@H](C)[C@H](O)[C@@H](C)[C@H](C[C@@H](/C=C\[C@H](C)[C@H](OCOC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol?
The InChIKey is XZJFYAMIXCZNQS-XEPPXDLESA-N. The full InChI is InChI=1S/C58H88O6Si3/c1-18-44(2)54(59)47(5)53(64-65(16,17)56(6,7)8)41-48(63-67(58(12,13)14,51-35-27-21-28-36-51)52-37-29-22-30-38-52)40-39-45(3)55(61-43-60-15)46(4)42-62-66(57(9,10)11,49-31-23-19-24-32-49)50-33-25-20-26-34-50/h18-40,44-48,53-55,59H,1,41-43H2,2-17H3/b40-39-/t44-,45-,46-,47-,48+,53-,54-,55-/m0/s1.
What are the key properties of (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol?
(3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol has a molecular weight of 965.59 g/mol, XLogP of 11.93, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol is sourced from PubChem (CID 11170583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).