2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane

C37H76O6Si3 — CID 23629185

IUPAC2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H76O6Si3/c1-20-21-28(2)24-29(3)33(39-27-38-22-23-44(13,14)15)31-25-40-37(11,12)42-34(31)30(4)32(43-46(18,19)36(8,9)10)26-41-45(16,17)35(5,6)7/h20-21,24,28,30-34H,22-23,25-27H2,1-19H3/b21-20-,29-24+/t28-,30+,31+,32-,33+,34-/m0/s1
InChIKeyBUPSQXAGQXBEPU-PXZVIOGDSA-N
MW701.27 g/mol
LogP10.66
Rot. Bonds17

About 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane

2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane (PubChem CID 23629185) has the molecular formula C37H76O6Si3 and a molecular weight of 701.27 g/mol. Its IUPAC name is 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
PubChem CID23629185
Molecular FormulaC37H76O6Si3
Molecular Weight701.27 g/mol
Exact Mass700.49
IUPAC Name2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H76O6Si3/c1-20-21-28(2)24-29(3)33(39-27-38-22-23-44(13,14)15)31-25-40-37(11,12)42-34(31)30(4)32(43-46(18,19)36(8,9)10)26-41-45(16,17)35(5,6)7/h20-21,24,28,30-34H,22-23,25-27H2,1-19H3/b21-20-,29-24+/t28-,30+,31+,32-,33+,34-/m0/s1
InChIKeyBUPSQXAGQXBEPU-PXZVIOGDSA-N
XLogP10.66
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.27
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane
CID 11468705
2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
CID 23629186
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
[(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-2,4,6,10-tetramethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane
CID 25107595
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane
CID 25146468
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 134940747
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
2-[[(2R,3R)-1-[(3aS,5S,7E,7aS)-3a-methoxy-3,3-dimethyl-7-[2-tri(propan-2-yl)silyloxyethylidene]-2,5,6,7a-tetrahydrofuro[3,2-b]pyran-5-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxymethoxy]ethyl-trimethylsilane
CID 135011424
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
CID 139252527

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane (CID 23629185) is 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane is C/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is BUPSQXAGQXBEPU-PXZVIOGDSA-N. The full InChI is InChI=1S/C37H76O6Si3/c1-20-21-28(2)24-29(3)33(39-27-38-22-23-44(13,14)15)31-25-40-37(11,12)42-34(31)30(4)32(43-46(18,19)36(8,9)10)26-41-45(16,17)35(5,6)7/h20-21,24,28,30-34H,22-23,25-27H2,1-19H3/b21-20-,29-24+/t28-,30+,31+,32-,33+,34-/m0/s1.
What are the key properties of 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane?
2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 701.27 g/mol, XLogP of 10.66, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 23629185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).