tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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

C58H104O15Si3 — CID 101451638

IUPACtri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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)O[Si](C(C)C)(C(C)C)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](CC)(CC)CC)C[C@H](C=O)O2)O1
InChIInChI=1S/C58H104O15Si3/c1-20-74(21-2,22-3)71-51-29-52(36-59)70-57(35-51)33-48(64-19)27-46(67-57)30-53(62)43(15)55(66-45(17)61)42(14)41(13)26-50-32-56(18,73-75(23-4,24-5)25-6)37-58(69-50)34-49(65-44(16)60)28-47(68-58)31-54(63)72-76(38(7)8,39(9)10)40(11)12/h36,38-40,42-43,46-52,55H,13,20-35,37H2,1-12,14-19H3/t42-,43-,46+,47-,48+,49+,50+,51+,52-,55+,56+,57-,58+/m1/s1
InChIKeyBSDHRCFNBVOAMO-YSGLAMQMSA-N
MW1125.71 g/mol
LogP12.63
Rot. Bonds28

About tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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

tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 101451638) has the molecular formula C58H104O15Si3 and a molecular weight of 1125.71 g/mol. Its IUPAC name is tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 Nametri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 CID101451638
Molecular FormulaC58H104O15Si3
Molecular Weight1125.71 g/mol
Exact Mass1124.67
IUPAC Nametri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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)O[Si](C(C)C)(C(C)C)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](CC)(CC)CC)C[C@H](C=O)O2)O1
InChIInChI=1S/C58H104O15Si3/c1-20-74(21-2,22-3)71-51-29-52(36-59)70-57(35-51)33-48(64-19)27-46(67-57)30-53(62)43(15)55(66-45(17)61)42(14)41(13)26-50-32-56(18,73-75(23-4,24-5)25-6)37-58(69-50)34-49(65-44(16)60)28-47(68-58)31-54(63)72-76(38(7)8,39(9)10)40(11)12/h36,38-40,42-43,46-52,55H,13,20-35,37H2,1-12,14-19H3/t42-,43-,46+,47-,48+,49+,50+,51+,52-,55+,56+,57-,58+/m1/s1
InChIKeyBSDHRCFNBVOAMO-YSGLAMQMSA-N
XLogP12.63
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.71
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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

2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 134941500
ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-[(2R)-1-oxopropan-2-yl]-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 9987897
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-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
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
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
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
(2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal
CID 10952542
2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 11169579

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 101451638) is tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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)O[Si](C(C)C)(C(C)C)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](CC)(CC)CC)C[C@H](C=O)O2)O1.
What is the InChIKey of tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 BSDHRCFNBVOAMO-YSGLAMQMSA-N. The full InChI is InChI=1S/C58H104O15Si3/c1-20-74(21-2,22-3)71-51-29-52(36-59)70-57(35-51)33-48(64-19)27-46(67-57)30-53(62)43(15)55(66-45(17)61)42(14)41(13)26-50-32-56(18,73-75(23-4,24-5)25-6)37-58(69-50)34-49(65-44(16)60)28-47(68-58)31-54(63)72-76(38(7)8,39(9)10)40(11)12/h36,38-40,42-43,46-52,55H,13,20-35,37H2,1-12,14-19H3/t42-,43-,46+,47-,48+,49+,50+,51+,52-,55+,56+,57-,58+/m1/s1.
What are the key properties of tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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?
tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 1125.71 g/mol, XLogP of 12.63, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyl 2-[(2S,4S,6R,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-2-formyl-10-methoxy-4-triethylsilyloxy-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 101451638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).