(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid

C19H38O6Si2 — CID 15720346

IUPAC(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C(=O)O)O[C@@H]12
InChIInChI=1S/C19H38O6Si2/c1-17(2,3)26(7,8)24-12-11-19(16(21)22)15(23-19)14(13(12)20)25-27(9,10)18(4,5)6/h12-15,20H,11H2,1-10H3,(H,21,22)/t12-,13+,14+,15+,19-/m1/s1
InChIKeyMGLVUFSQBQMPDI-QWHKOUAISA-N
MW418.68 g/mol
LogP3.75
Rot. Bonds5

About (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid

(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 15720346) has the molecular formula C19H38O6Si2 and a molecular weight of 418.68 g/mol. Its IUPAC name is (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID15720346
Molecular FormulaC19H38O6Si2
Molecular Weight418.68 g/mol
Exact Mass418.22
IUPAC Name(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C(=O)O)O[C@@H]12
InChIInChI=1S/C19H38O6Si2/c1-17(2,3)26(7,8)24-12-11-19(16(21)22)15(23-19)14(13(12)20)25-27(9,10)18(4,5)6/h12-15,20H,11H2,1-10H3,(H,21,22)/t12-,13+,14+,15+,19-/m1/s1
InChIKeyMGLVUFSQBQMPDI-QWHKOUAISA-N
XLogP3.75
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S,5R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11781203
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
Lclt517B
CID 139191839
methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720337
methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 15720341
methyl (1S,3R,4S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720344
(1R,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 11165516
(1S, 3R, 4R, 5R)-1,4-di(tert-butyldimethylsilyloxy)-3-hydroxycyclohexan-1,5-carbolactone
CID 11188858
(1a,3R,4a,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic Acid Methyl Ester
CID 11797118
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 15344854
4-Acetoxy-3,5-bis(tert-butyldimethylsilyloxy)-2-hydroxymethylcyclohexanone
CID 19010980
(1alpha,3R,4alpha,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic Acid Methyl Ester
CID 53751609

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid (CID 15720346) is (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C(=O)O)O[C@@H]12.
What is the InChIKey of (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is MGLVUFSQBQMPDI-QWHKOUAISA-N. The full InChI is InChI=1S/C19H38O6Si2/c1-17(2,3)26(7,8)24-12-11-19(16(21)22)15(23-19)14(13(12)20)25-27(9,10)18(4,5)6/h12-15,20H,11H2,1-10H3,(H,21,22)/t12-,13+,14+,15+,19-/m1/s1.
What are the key properties of (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid?
(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 418.68 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 15720346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).