[(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate

C32H42O9Si — CID 11585199

IUPAC[(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate
SMILESCO[C@@H]1O[C@H]([C@@H](/C=C/C(OC(C)=O)OC(C)=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C32H42O9Si/c1-21(33)36-26(37-22(2)34)20-19-25(27-28-29(30(35-8)38-27)40-32(6,7)39-28)41-42(31(3,4)5,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-20,25-30H,1-8H3/b20-19+/t25-,27-,28-,29-,30-/m1/s1
InChIKeyYZUBNZIKTQIWCW-JMIOQYGMSA-N
MW598.77 g/mol
LogP3.83
Rot. Bonds10

About [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate

[(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate (PubChem CID 11585199) has the molecular formula C32H42O9Si and a molecular weight of 598.77 g/mol. Its IUPAC name is [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate
PubChem CID11585199
Molecular FormulaC32H42O9Si
Molecular Weight598.77 g/mol
Exact Mass598.26
IUPAC Name[(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate
SMILESCO[C@@H]1O[C@H]([C@@H](/C=C/C(OC(C)=O)OC(C)=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C32H42O9Si/c1-21(33)36-26(37-22(2)34)20-19-25(27-28-29(30(35-8)38-27)40-32(6,7)39-28)41-42(31(3,4)5,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-20,25-30H,1-8H3/b20-19+/t25-,27-,28-,29-,30-/m1/s1
InChIKeyYZUBNZIKTQIWCW-JMIOQYGMSA-N
XLogP3.83
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate with MolForge

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Related Compounds

(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11072519
ethyl (2S,3R)-3-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 158371618
(3aS,4R,6S,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 102191385
(4R)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-hydroxybutan-2-one
CID 101003937
ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 20759893
2-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956836
(1R)-1-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-[dimethyl(phenyl)silyl]ethanol
CID 101117871
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl acetate
CID 123880109
methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 25170512
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
CID 59047996

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate?
The IUPAC name of [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate (CID 11585199) is [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate.
What is the SMILES notation for [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate?
The canonical SMILES for [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate is CO[C@@H]1O[C@H]([C@@H](/C=C/C(OC(C)=O)OC(C)=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate?
The InChIKey is YZUBNZIKTQIWCW-JMIOQYGMSA-N. The full InChI is InChI=1S/C32H42O9Si/c1-21(33)36-26(37-22(2)34)20-19-25(27-28-29(30(35-8)38-27)40-32(6,7)39-28)41-42(31(3,4)5,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-20,25-30H,1-8H3/b20-19+/t25-,27-,28-,29-,30-/m1/s1.
What are the key properties of [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate?
[(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate has a molecular weight of 598.77 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate is sourced from PubChem (CID 11585199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).