(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one

C20H38O5Si — CID 23584626

IUPAC(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(C)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)OC(=O)C[C@@]1(C)[C@@H]2O
InChIInChI=1S/C20H38O5Si/c1-17(2,3)23-13-11-14(25-26(9,10)18(4,5)6)20(8)16(22)19(13,7)12-15(21)24-20/h13-14,16,22H,11-12H2,1-10H3/t13-,14-,16-,19+,20-/m0/s1
InChIKeyGDWILPKPEWLLPP-PQWXKCTQSA-N
MW386.61 g/mol
LogP4.04
Rot. Bonds3

About (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one

(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one (PubChem CID 23584626) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one
PubChem CID23584626
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(C)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)OC(=O)C[C@@]1(C)[C@@H]2O
InChIInChI=1S/C20H38O5Si/c1-17(2,3)23-13-11-14(25-26(9,10)18(4,5)6)20(8)16(22)19(13,7)12-15(21)24-20/h13-14,16,22H,11-12H2,1-10H3/t13-,14-,16-,19+,20-/m0/s1
InChIKeyGDWILPKPEWLLPP-PQWXKCTQSA-N
XLogP4.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

(1S,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one
CID 102472445
[5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 135077260
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyspiro[4.4]nonan-2-one
CID 134971127
(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 25213394
methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
CID 140847785
(1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile
CID 10318051
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
CID 11335113
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
tert-butyl-dimethyl-[[(1R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]silane
CID 87652053
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 71573791

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one (CID 23584626) is (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one is CC(C)(C)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)OC(=O)C[C@@]1(C)[C@@H]2O.
What is the InChIKey of (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one?
The InChIKey is GDWILPKPEWLLPP-PQWXKCTQSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-17(2,3)23-13-11-14(25-26(9,10)18(4,5)6)20(8)16(22)19(13,7)12-15(21)24-20/h13-14,16,22H,11-12H2,1-10H3/t13-,14-,16-,19+,20-/m0/s1.
What are the key properties of (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one?
(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one has a molecular weight of 386.61 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 23584626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).