3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate

C37H54O6Si — CID 58370584

IUPAC3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(=O)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C37H54O6Si/c1-27(28(2)38)24-29-21-22-33-37(43-29,25-30(42-33)16-15-23-40-34(39)35(3,4)5)26-41-44(36(6,7)8,31-17-11-9-12-18-31)32-19-13-10-14-20-32/h9-14,17-20,27,29-30,33H,15-16,21-26H2,1-8H3/t27-,29-,30+,33+,37-/m1/s1
InChIKeyALVPGLFCZLQHRA-NKUCMWISSA-N
MW622.92 g/mol
LogP6.62
Rot. Bonds12

About 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 58370584) has the molecular formula C37H54O6Si and a molecular weight of 622.92 g/mol. Its IUPAC name is 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID58370584
Molecular FormulaC37H54O6Si
Molecular Weight622.92 g/mol
Exact Mass622.37
IUPAC Name3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(=O)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C37H54O6Si/c1-27(28(2)38)24-29-21-22-33-37(43-29,25-30(42-33)16-15-23-40-34(39)35(3,4)5)26-41-44(36(6,7)8,31-17-11-9-12-18-31)32-19-13-10-14-20-32/h9-14,17-20,27,29-30,33H,15-16,21-26H2,1-8H3/t27-,29-,30+,33+,37-/m1/s1
InChIKeyALVPGLFCZLQHRA-NKUCMWISSA-N
XLogP6.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.92
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide
CID 161055910
3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 123955181
3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 90206672
2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
CID 11354082
(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
CID 15343718
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-1,3-oxazolidin-2-one
CID 23651169
3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one
CID 158692182
[(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
3-[(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl acetate
CID 11388218
[(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate
CID 58370618
2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-hydroxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 140830860

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate (CID 58370584) is 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate is CC(=O)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is ALVPGLFCZLQHRA-NKUCMWISSA-N. The full InChI is InChI=1S/C37H54O6Si/c1-27(28(2)38)24-29-21-22-33-37(43-29,25-30(42-33)16-15-23-40-34(39)35(3,4)5)26-41-44(36(6,7)8,31-17-11-9-12-18-31)32-19-13-10-14-20-32/h9-14,17-20,27,29-30,33H,15-16,21-26H2,1-8H3/t27-,29-,30+,33+,37-/m1/s1.
What are the key properties of 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 622.92 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58370584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).