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

C22H40O6Si — CID 23584761

IUPAC[(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
SMILESCC(=O)O[C@H]1[C@]2(C)CC(=O)O[C@@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)C
InChIInChI=1S/C22H40O6Si/c1-14(23)25-18-21(8)13-17(24)27-22(18,9)16(12-15(21)26-19(2,3)4)28-29(10,11)20(5,6)7/h15-16,18H,12-13H2,1-11H3/t15-,16-,18-,21+,22-/m0/s1
InChIKeyRSNZCRQUVAPOJS-XTMYYITASA-N
MW428.64 g/mol
LogP4.61
Rot. Bonds4

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

[(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate (PubChem CID 23584761) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
PubChem CID23584761
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name[(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
SMILESCC(=O)O[C@H]1[C@]2(C)CC(=O)O[C@@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)C
InChIInChI=1S/C22H40O6Si/c1-14(23)25-18-21(8)13-17(24)27-22(18,9)16(12-15(21)26-19(2,3)4)28-29(10,11)20(5,6)7/h15-16,18H,12-13H2,1-11H3/t15-,16-,18-,21+,22-/m0/s1
InChIKeyRSNZCRQUVAPOJS-XTMYYITASA-N
XLogP4.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate?
The IUPAC name of [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate (CID 23584761) is [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate.
What is the SMILES notation for [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate?
The canonical SMILES for [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate is CC(=O)O[C@H]1[C@]2(C)CC(=O)O[C@@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)C.
What is the InChIKey of [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate?
The InChIKey is RSNZCRQUVAPOJS-XTMYYITASA-N. The full InChI is InChI=1S/C22H40O6Si/c1-14(23)25-18-21(8)13-17(24)27-22(18,9)16(12-15(21)26-19(2,3)4)28-29(10,11)20(5,6)7/h15-16,18H,12-13H2,1-11H3/t15-,16-,18-,21+,22-/m0/s1.
What are the key properties of [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate?
[(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate has a molecular weight of 428.64 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate is sourced from PubChem (CID 23584761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).