tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C62H114O15Si3 — CID 10582155

IUPACtert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O2)O1
InChIInChI=1S/C62H114O15Si3/c1-25-79(26-2,27-3)77-60(21)34-52(73-62(39-60)36-51(69-46(13)63)30-49(72-62)33-56(66)75-58(15,16)17)28-43(10)44(11)57(70-47(14)64)45(12)55(65)32-48-29-50(67-22)35-61(71-48)37-53(76-78(23,24)59(18,19)20)31-54(74-61)38-68-80(40(4)5,41(6)7)42(8)9/h40-42,44-45,48-54,57H,10,25-39H2,1-9,11-24H3/t44-,45-,48+,49-,50+,51+,52+,53+,54-,57+,60+,61-,62-/m1/s1
InChIKeyCJDAUBNDWWWPNG-UXCRKYOOSA-N
MW1183.84 g/mol
LogP14.25
Rot. Bonds26

About tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 10582155) has the molecular formula C62H114O15Si3 and a molecular weight of 1183.84 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID10582155
Molecular FormulaC62H114O15Si3
Molecular Weight1183.84 g/mol
Exact Mass1182.75
IUPAC Nametert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O2)O1
InChIInChI=1S/C62H114O15Si3/c1-25-79(26-2,27-3)77-60(21)34-52(73-62(39-60)36-51(69-46(13)63)30-49(72-62)33-56(66)75-58(15,16)17)28-43(10)44(11)57(70-47(14)64)45(12)55(65)32-48-29-50(67-22)35-61(71-48)37-53(76-78(23,24)59(18,19)20)31-54(74-61)38-68-80(40(4)5,41(6)7)42(8)9/h40-42,44-45,48-54,57H,10,25-39H2,1-9,11-24H3/t44-,45-,48+,49-,50+,51+,52+,53+,54-,57+,60+,61-,62-/m1/s1
InChIKeyCJDAUBNDWWWPNG-UXCRKYOOSA-N
XLogP14.25
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.84
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10510540
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10604196
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10652690
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10675624
2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 10698583
tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10796244
tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10817905
tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10817924
2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
CID 10909263
2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10909314
2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 10952304
(1R,3R,7S,9S,13S,14S,17R,18S,19E,21E,23E,25E,27E,29S,31R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]-5,5,11,11,17,28,33,33-octamethyl-29-tri(propan-2-yl)silyloxy-4,6,10,12,16,32,34-heptaoxatetracyclo[29.3.1.13,7.19,13]heptatriaconta-19,21,23,25,27-pentaen-15-one
CID 11007703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 10582155) is tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O2)O1.
What is the InChIKey of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is CJDAUBNDWWWPNG-UXCRKYOOSA-N. The full InChI is InChI=1S/C62H114O15Si3/c1-25-79(26-2,27-3)77-60(21)34-52(73-62(39-60)36-51(69-46(13)63)30-49(72-62)33-56(66)75-58(15,16)17)28-43(10)44(11)57(70-47(14)64)45(12)55(65)32-48-29-50(67-22)35-61(71-48)37-53(76-78(23,24)59(18,19)20)31-54(74-61)38-68-80(40(4)5,41(6)7)42(8)9/h40-42,44-45,48-54,57H,10,25-39H2,1-9,11-24H3/t44-,45-,48+,49-,50+,51+,52+,53+,54-,57+,60+,61-,62-/m1/s1.
What are the key properties of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 1183.84 g/mol, XLogP of 14.25, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 10582155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).