(4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one

C31H50O6Si — CID 134903463

IUPAC(4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one
SMILESC/C(=C\[C@H]1CC(=O)CO[C@@]12C[C@@H](COCc1ccccc1)OC(C)(C)O2)C[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H50O6Si/c1-23(15-24(2)19-35-38(8,9)29(3,4)5)16-26-17-27(32)21-34-31(26)18-28(36-30(6,7)37-31)22-33-20-25-13-11-10-12-14-25/h10-14,16,24,26,28H,15,17-22H2,1-9H3/b23-16+/t24-,26-,28-,31+/m0/s1
InChIKeyAIQOESHYNQFYKG-YDZKHIKPSA-N
MW546.82 g/mol
LogP7.04
Rot. Bonds10

About (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one

(4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one (PubChem CID 134903463) has the molecular formula C31H50O6Si and a molecular weight of 546.82 g/mol. Its IUPAC name is (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one.

Molecular Properties

Compound Name(4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one
PubChem CID134903463
Molecular FormulaC31H50O6Si
Molecular Weight546.82 g/mol
Exact Mass546.34
IUPAC Name(4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one
SMILESC/C(=C\[C@H]1CC(=O)CO[C@@]12C[C@@H](COCc1ccccc1)OC(C)(C)O2)C[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H50O6Si/c1-23(15-24(2)19-35-38(8,9)29(3,4)5)16-26-17-27(32)21-34-31(26)18-28(36-30(6,7)37-31)22-33-20-25-13-11-10-12-14-25/h10-14,16,24,26,28H,15,17-22H2,1-9H3/b23-16+/t24-,26-,28-,31+/m0/s1
InChIKeyAIQOESHYNQFYKG-YDZKHIKPSA-N
XLogP7.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 58083965
methyl (4R,5R)-6-[(2S,3S)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 68028309
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one
CID 10915789
[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
CID 11103700
(2S,6S,7R)-2-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-one
CID 11228303
[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-6-(2-phenylmethoxypenta-3,4-dienyl)pyran-2-yl] acetate
CID 11305983
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437

Frequently Asked Questions

What is the IUPAC name of (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one?
The IUPAC name of (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one (CID 134903463) is (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one.
What is the SMILES notation for (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one?
The canonical SMILES for (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one is C/C(=C\[C@H]1CC(=O)CO[C@@]12C[C@@H](COCc1ccccc1)OC(C)(C)O2)C[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one?
The InChIKey is AIQOESHYNQFYKG-YDZKHIKPSA-N. The full InChI is InChI=1S/C31H50O6Si/c1-23(15-24(2)19-35-38(8,9)29(3,4)5)16-26-17-27(32)21-34-31(26)18-28(36-30(6,7)37-31)22-33-20-25-13-11-10-12-14-25/h10-14,16,24,26,28H,15,17-22H2,1-9H3/b23-16+/t24-,26-,28-,31+/m0/s1.
What are the key properties of (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one?
(4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one has a molecular weight of 546.82 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one is sourced from PubChem (CID 134903463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).