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

C29H48O8Si — CID 11387318

IUPACprop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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)C=O)O2)O1
InChIInChI=1S/C29H48O8Si/c1-9-13-33-27(32)16-24-15-25(34-23(7)31)18-29(35-24)20-28(8,37-38(10-2,11-3)12-4)17-26(36-29)14-21(5)22(6)19-30/h9,19,22,24-26H,1,5,10-18,20H2,2-4,6-8H3/t22-,24+,25-,26-,28-,29+/m0/s1
InChIKeyPODCJWXYQRIUQV-KTANAYMNSA-N
MW552.78 g/mol
LogP5.65
Rot. Bonds14

About prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11387318) has the molecular formula C29H48O8Si and a molecular weight of 552.78 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-oxobutyl]-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-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11387318
Molecular FormulaC29H48O8Si
Molecular Weight552.78 g/mol
Exact Mass552.31
IUPAC Nameprop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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)C=O)O2)O1
InChIInChI=1S/C29H48O8Si/c1-9-13-33-27(32)16-24-15-25(34-23(7)31)18-29(35-24)20-28(8,37-38(10-2,11-3)12-4)17-26(36-29)14-21(5)22(6)19-30/h9,19,22,24-26H,1,5,10-18,20H2,2-4,6-8H3/t22-,24+,25-,26-,28-,29+/m0/s1
InChIKeyPODCJWXYQRIUQV-KTANAYMNSA-N
XLogP5.65
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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
[(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-[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)-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,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
(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

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-oxobutyl]-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-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11387318) is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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-oxobutyl]-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-oxobutyl]-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)C=O)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-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is PODCJWXYQRIUQV-KTANAYMNSA-N. The full InChI is InChI=1S/C29H48O8Si/c1-9-13-33-27(32)16-24-15-25(34-23(7)31)18-29(35-24)20-28(8,37-38(10-2,11-3)12-4)17-26(36-29)14-21(5)22(6)19-30/h9,19,22,24-26H,1,5,10-18,20H2,2-4,6-8H3/t22-,24+,25-,26-,28-,29+/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-oxobutyl]-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-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 552.78 g/mol, XLogP of 5.65, 14 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-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11387318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).