prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C35H64O8Si2 — CID 11262392

IUPACprop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=CCOC(=O)C[C@H]1C[C@H](OC(C)=O)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1
InChIInChI=1S/C35H64O8Si2/c1-12-19-38-33(37)22-30-21-31(40-29(10)36)24-35(41-30)26-34(11,43-45(16-5,17-6)18-7)23-32(42-35)20-27(8)28(9)25-39-44(13-2,14-3)15-4/h12,28,30-32H,1,8,13-26H2,2-7,9-11H3/t28-,30+,31-,32-,34-,35+/m0/s1
InChIKeyPMDGTRNCXVIWBM-WGWYWTJFSA-N
MW669.06 g/mol
LogP8.48
Rot. Bonds19

About prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11262392) has the molecular formula C35H64O8Si2 and a molecular weight of 669.06 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11262392
Molecular FormulaC35H64O8Si2
Molecular Weight669.06 g/mol
Exact Mass668.41
IUPAC Nameprop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=CCOC(=O)C[C@H]1C[C@H](OC(C)=O)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1
InChIInChI=1S/C35H64O8Si2/c1-12-19-38-33(37)22-30-21-31(40-29(10)36)24-35(41-30)26-34(11,43-45(16-5,17-6)18-7)23-32(42-35)20-27(8)28(9)25-39-44(13-2,14-3)15-4/h12,28,30-32H,1,8,13-26H2,2-7,9-11H3/t28-,30+,31-,32-,34-,35+/m0/s1
InChIKeyPMDGTRNCXVIWBM-WGWYWTJFSA-N
XLogP8.48
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.06
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

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Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
[(1E,3R,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 135025100
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(4R,6S)-6-[[(6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 89867422
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(6S)-6-[[(6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 89867439
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(4R,6S)-6-[[(6R)-6-[(2S)-2-methylbutyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 140619951
ethyl (2R)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10505943
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10506355
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-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10604196

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11262392) is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=CCOC(=O)C[C@H]1C[C@H](OC(C)=O)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1.
What is the InChIKey of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is PMDGTRNCXVIWBM-WGWYWTJFSA-N. The full InChI is InChI=1S/C35H64O8Si2/c1-12-19-38-33(37)22-30-21-31(40-29(10)36)24-35(41-30)26-34(11,43-45(16-5,17-6)18-7)23-32(42-35)20-27(8)28(9)25-39-44(13-2,14-3)15-4/h12,28,30-32H,1,8,13-26H2,2-7,9-11H3/t28-,30+,31-,32-,34-,35+/m0/s1.
What are the key properties of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 669.06 g/mol, XLogP of 8.48, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11262392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).