tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate

C22H40O5Si — CID 135013935

IUPACtert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate
SMILESCC1C(=O)[C@@H](C(=O)OC(C)(C)C)CC2O[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-14-16(27-28(9,10)21(5,6)7)11-12-22(8)17(25-22)13-15(18(14)23)19(24)26-20(2,3)4/h14-17H,11-13H2,1-10H3/t14?,15-,16-,17?,22-/m0/s1
InChIKeyKMCAKPYTTWIJRL-FIWAQHLQSA-N
MW412.64 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate

tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate (PubChem CID 135013935) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate
PubChem CID135013935
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Nametert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate
SMILESCC1C(=O)[C@@H](C(=O)OC(C)(C)C)CC2O[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-14-16(27-28(9,10)21(5,6)7)11-12-22(8)17(25-22)13-15(18(14)23)19(24)26-20(2,3)4/h14-17H,11-13H2,1-10H3/t14?,15-,16-,17?,22-/m0/s1
InChIKeyKMCAKPYTTWIJRL-FIWAQHLQSA-N
XLogP4.88
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate?
The IUPAC name of tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate (CID 135013935) is tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate is CC1C(=O)[C@@H](C(=O)OC(C)(C)C)CC2O[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate?
The InChIKey is KMCAKPYTTWIJRL-FIWAQHLQSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-14-16(27-28(9,10)21(5,6)7)11-12-22(8)17(25-22)13-15(18(14)23)19(24)26-20(2,3)4/h14-17H,11-13H2,1-10H3/t14?,15-,16-,17?,22-/m0/s1.
What are the key properties of tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate?
tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate has a molecular weight of 412.64 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate is sourced from PubChem (CID 135013935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).