(1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one

C21H38O4Si — CID 135018571

IUPAC(1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCC(=O)CC[C@@H]1CC(=O)[C@]2(C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)O2
InChIInChI=1S/C21H38O4Si/c1-14(2)21-13-18(24-26(8,9)19(4,5)6)20(7,25-21)16(12-17(21)23)11-10-15(3)22/h14,16,18H,10-13H2,1-9H3/t16-,18-,20+,21-/m1/s1
InChIKeyUMIBPUQGFUYVPP-FRTACKCFSA-N
MW382.62 g/mol
LogP4.91
Rot. Bonds6

About (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one

(1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 135018571) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID135018571
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name(1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCC(=O)CC[C@@H]1CC(=O)[C@]2(C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)O2
InChIInChI=1S/C21H38O4Si/c1-14(2)21-13-18(24-26(8,9)19(4,5)6)20(7,25-21)16(12-17(21)23)11-10-15(3)22/h14,16,18H,10-13H2,1-9H3/t16-,18-,20+,21-/m1/s1
InChIKeyUMIBPUQGFUYVPP-FRTACKCFSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

1-[(2R,5S,6R)-5-methoxy-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]ethanone
CID 134951460
1-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]ethanone
CID 135025581
(5S,7R,8R,9R)-8,9-bis[tri(propan-2-yl)silyloxy]-7-[tri(propan-2-yl)silyloxymethyl]-6-oxaspiro[4.5]decan-4-one
CID 10508783
(5R,7R,8R,9R)-8,9-bis[tri(propan-2-yl)silyloxy]-7-[tri(propan-2-yl)silyloxymethyl]-6-oxaspiro[4.5]decan-4-one
CID 10532616
(5R,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
CID 10550502
(5S,7S,8S,9S)-8,9-Bis{[tert-butyl(dimethyl)silyl]oxy}-7-methyl-6-oxaspiro[4.5]decan-1-one
CID 10622471
(5S,8R,9R)-8,9-Bis[(triisopropylsilyl)oxy]-6-oxaspiro[4.5]decan-1-one
CID 10649019
(5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
CID 10693854
(5R,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
CID 10741216
(5R,8R,9R)-8,9-bis[tri(propan-2-yl)silyloxy]-6-oxaspiro[4.5]decan-4-one
CID 10767659
(5R,8R,9S)-8,9-Bis[(triisopropylsilyl)oxy]-6-oxaspiro[4.5]decan-1-one
CID 10767660
(5S,8R,9S)-8,9-bis[tri(propan-2-yl)silyloxy]-6-oxaspiro[4.5]decan-4-one
CID 10839061

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one (CID 135018571) is (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one is CC(=O)CC[C@@H]1CC(=O)[C@]2(C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)O2.
What is the InChIKey of (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is UMIBPUQGFUYVPP-FRTACKCFSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-14(2)21-13-18(24-26(8,9)19(4,5)6)20(7,25-21)16(12-17(21)23)11-10-15(3)22/h14,16,18H,10-13H2,1-9H3/t16-,18-,20+,21-/m1/s1.
What are the key properties of (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
(1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 382.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 135018571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).