(3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one

C17H30O4Si — CID 10639860

IUPAC(3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](/C=C\CCC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-14-12(18)10-8-9-11-13-15(14)20-17(4,5)19-13/h9,11,13-15H,8,10H2,1-7H3/b11-9-/t13-,14-,15-/m0/s1
InChIKeyGSGTUSZYNRYDSH-HCPBSGHWSA-N
MW326.51 g/mol
LogP3.82
Rot. Bonds2

About (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one

(3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one (PubChem CID 10639860) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one.

Molecular Properties

Compound Name(3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
PubChem CID10639860
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Name(3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](/C=C\CCC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-14-12(18)10-8-9-11-13-15(14)20-17(4,5)19-13/h9,11,13-15H,8,10H2,1-7H3/b11-9-/t13-,14-,15-/m0/s1
InChIKeyGSGTUSZYNRYDSH-HCPBSGHWSA-N
XLogP3.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one
CID 102587272
(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-4-one
CID 102587274
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 135022646
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
(3aR,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-4-one
CID 139262759
[(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-9-oxo-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-6-yl] acetate
CID 139262765
(3aS,5R,9S,10E,11aS)-9-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-7H-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 165365157
1-[(4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 161509452
(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one
CID 10736878
ethyl (Z)-10-[(4R,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
CID 10973259
ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
CID 10994821
(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
CID 11002257

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one?
The IUPAC name of (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one (CID 10639860) is (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one.
What is the SMILES notation for (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one?
The canonical SMILES for (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one is CC1(C)O[C@H]2[C@H](/C=C\CCC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one?
The InChIKey is GSGTUSZYNRYDSH-HCPBSGHWSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-14-12(18)10-8-9-11-13-15(14)20-17(4,5)19-13/h9,11,13-15H,8,10H2,1-7H3/b11-9-/t13-,14-,15-/m0/s1.
What are the key properties of (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one?
(3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one has a molecular weight of 326.51 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one is sourced from PubChem (CID 10639860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).