(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C15H26O6Si — CID 10958487

IUPAC(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C15H26O6Si/c1-14(2,3)22(6,7)21-10-8-9(17-12(10)16)11-13(18-8)20-15(4,5)19-11/h8-11,13H,1-7H3/t8-,9-,10-,11+,13+/m0/s1
InChIKeyBLOHTVOLZHPJGW-HKLXJQGRSA-N
MW330.45 g/mol
LogP2.18
Rot. Bonds2

About (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 10958487) has the molecular formula C15H26O6Si and a molecular weight of 330.45 g/mol. Its IUPAC name is (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID10958487
Molecular FormulaC15H26O6Si
Molecular Weight330.45 g/mol
Exact Mass330.15
IUPAC Name(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C15H26O6Si/c1-14(2,3)22(6,7)21-10-8-9(17-12(10)16)11-13(18-8)20-15(4,5)19-11/h8-11,13H,1-7H3/t8-,9-,10-,11+,13+/m0/s1
InChIKeyBLOHTVOLZHPJGW-HKLXJQGRSA-N
XLogP2.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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(1S,2R,6R,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
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(1S,2R,6R,8S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 15612996
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[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
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[(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
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[(1S,2S,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
CID 58241621
[2-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylbutanoate
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CID 58705048

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 10958487) is (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is BLOHTVOLZHPJGW-HKLXJQGRSA-N. The full InChI is InChI=1S/C15H26O6Si/c1-14(2,3)22(6,7)21-10-8-9(17-12(10)16)11-13(18-8)20-15(4,5)19-11/h8-11,13H,1-7H3/t8-,9-,10-,11+,13+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 330.45 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 10958487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).