(1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one

C17H30O5Si — CID 139262762

IUPAC(1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3O[C@H]3CC(=O)[C@H]2O1
InChIInChI=1S/C17H30O5Si/c1-16(2,3)23(6,7)22-13-9-12-11(19-12)8-10(18)14-15(13)21-17(4,5)20-14/h11-15H,8-9H2,1-7H3/t11-,12+,13-,14+,15-/m0/s1
InChIKeyMJLCCPHZNJOIFX-ZQNQSHIBSA-N
MW342.51 g/mol
LogP3.03
Rot. Bonds2

About (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one

(1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one (PubChem CID 139262762) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one.

Molecular Properties

Compound Name(1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one
PubChem CID139262762
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name(1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3O[C@H]3CC(=O)[C@H]2O1
InChIInChI=1S/C17H30O5Si/c1-16(2,3)23(6,7)22-13-9-12-11(19-12)8-10(18)14-15(13)21-17(4,5)20-14/h11-15H,8-9H2,1-7H3/t11-,12+,13-,14+,15-/m0/s1
InChIKeyMJLCCPHZNJOIFX-ZQNQSHIBSA-N
XLogP3.03
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

(3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10600525
(2S,3R)-3-[2-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxirane-2-carbaldehyde
CID 10981227
2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]ethanone
CID 100933487

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one?
The IUPAC name of (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one (CID 139262762) is (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one.
What is the SMILES notation for (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one?
The canonical SMILES for (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one is CC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3O[C@H]3CC(=O)[C@H]2O1.
What is the InChIKey of (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one?
The InChIKey is MJLCCPHZNJOIFX-ZQNQSHIBSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-16(2,3)23(6,7)22-13-9-12-11(19-12)8-10(18)14-15(13)21-17(4,5)20-14/h11-15H,8-9H2,1-7H3/t11-,12+,13-,14+,15-/m0/s1.
What are the key properties of (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one?
(1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one has a molecular weight of 342.51 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one is sourced from PubChem (CID 139262762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).