[(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate

C36H70O10Si2 — CID 10604912

IUPAC[(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate
SMILESC/C=C/[C@H](OCOC)[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](OC(C)=O)[C@H](/C=C/C)OCOC)O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C36H70O10Si2/c1-17-19-29(41-25-39-11)31(43-27(3)37)21-23-33(45-47(13,14)35(5,6)7)34(46-48(15,16)36(8,9)10)24-22-32(44-28(4)38)30(20-18-2)42-26-40-12/h17-20,29-34H,21-26H2,1-16H3/b19-17+,20-18+/t29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyFDVPOJFGQLWQDY-OAIWKHJTSA-N
MW719.12 g/mol
LogP8.32
Rot. Bonds23

About [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate

[(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate (PubChem CID 10604912) has the molecular formula C36H70O10Si2 and a molecular weight of 719.12 g/mol. Its IUPAC name is [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate.

Molecular Properties

Compound Name[(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate
PubChem CID10604912
Molecular FormulaC36H70O10Si2
Molecular Weight719.12 g/mol
Exact Mass718.45
IUPAC Name[(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate
SMILESC/C=C/[C@H](OCOC)[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](OC(C)=O)[C@H](/C=C/C)OCOC)O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C36H70O10Si2/c1-17-19-29(41-25-39-11)31(43-27(3)37)21-23-33(45-47(13,14)35(5,6)7)34(46-48(15,16)36(8,9)10)24-22-32(44-28(4)38)30(20-18-2)42-26-40-12/h17-20,29-34H,21-26H2,1-16H3/b19-17+,20-18+/t29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyFDVPOJFGQLWQDY-OAIWKHJTSA-N
XLogP8.32
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.12
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate with MolForge

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Related Compounds

methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-[(2S,3Z,5E,8R,9S,10R)-2-acetyloxy-8,9,10,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]undeca-3,5-dienyl]-6-(methoxymethyl)oxan-3-yl] acetate
CID 13830764
(2E,5S,7S,8E,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946978
(2E,5S,7S,8Z,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946986
[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(5S,6S)-5-(methoxymethoxy)-2,2-dimethyl-3-tridecyl-5,6-dihydrooxasilin-6-yl]methoxy]oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134846021
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
CID 10642029
(1R,2E,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 11212379
(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 91097886
[(1R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 10318253
[(1S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 10362991
[(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate
CID 10507933

Frequently Asked Questions

What is the IUPAC name of [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate?
The IUPAC name of [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate (CID 10604912) is [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate.
What is the SMILES notation for [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate?
The canonical SMILES for [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate is C/C=C/[C@H](OCOC)[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](OC(C)=O)[C@H](/C=C/C)OCOC)O[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate?
The InChIKey is FDVPOJFGQLWQDY-OAIWKHJTSA-N. The full InChI is InChI=1S/C36H70O10Si2/c1-17-19-29(41-25-39-11)31(43-27(3)37)21-23-33(45-47(13,14)35(5,6)7)34(46-48(15,16)36(8,9)10)24-22-32(44-28(4)38)30(20-18-2)42-26-40-12/h17-20,29-34H,21-26H2,1-16H3/b19-17+,20-18+/t29-,30-,31-,32-,33-,34-/m0/s1.
What are the key properties of [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate?
[(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate has a molecular weight of 719.12 g/mol, XLogP of 8.32, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S,5S,8S,9S,12S,13S,14E)-12-acetyloxy-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,13-bis(methoxymethoxy)hexadeca-2,14-dien-5-yl] acetate is sourced from PubChem (CID 10604912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).