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

C29H50O8Si — CID 11157170

IUPACprop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-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)O2)O1
InChIInChI=1S/C29H50O8Si/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/h9,22,24-26,30H,1,5,10-20H2,2-4,6-8H3/t22-,24+,25-,26-,28-,29+/m0/s1
InChIKeyICHDHCKCQYYWLI-KTANAYMNSA-N
MW554.80 g/mol
LogP5.45
Rot. Bonds14

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

prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11157170) has the molecular formula C29H50O8Si and a molecular weight of 554.80 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-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-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11157170
Molecular FormulaC29H50O8Si
Molecular Weight554.80 g/mol
Exact Mass554.33
IUPAC Nameprop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-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)O2)O1
InChIInChI=1S/C29H50O8Si/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/h9,22,24-26,30H,1,5,10-20H2,2-4,6-8H3/t22-,24+,25-,26-,28-,29+/m0/s1
InChIKeyICHDHCKCQYYWLI-KTANAYMNSA-N
XLogP5.45
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 55.45
H-Bond Donors ≤ 51
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-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

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Related Compounds

(1S,5R,7R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
CID 11341876
(2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one
CID 23630432
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
(2R,3S,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one
CID 101432327
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
CID 102401623
(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
CID 146162099
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)-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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-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-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11157170) is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-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-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-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-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-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)O2)O1.
What is the InChIKey of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is ICHDHCKCQYYWLI-KTANAYMNSA-N. The full InChI is InChI=1S/C29H50O8Si/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/h9,22,24-26,30H,1,5,10-20H2,2-4,6-8H3/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-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 554.80 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 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-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11157170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).