(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

C17H30O4Si — CID 102587274

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C\CC(=O)[C@H]2O1
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-13-11-9-8-10-12(18)14-15(13)20-17(4,5)19-14/h8-9,13-15H,10-11H2,1-7H3/b9-8-/t13-,14+,15-/m0/s1
InChIKeyLAJKLVLCOOHEFE-MKTDSXPMSA-N
MW326.51 g/mol
LogP3.82
Rot. Bonds2

About (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

(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 (PubChem CID 102587274) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102587274
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C\CC(=O)[C@H]2O1
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-13-11-9-8-10-12(18)14-15(13)20-17(4,5)19-14/h8-9,13-15H,10-11H2,1-7H3/b9-8-/t13-,14+,15-/m0/s1
InChIKeyLAJKLVLCOOHEFE-MKTDSXPMSA-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

methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587269
(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
1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
CID 102587273
(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
(4R,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10969943
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
(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
(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
methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11256445
1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one
CID 11611003
(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11731772
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
CID 56590641

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C\CC(=O)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is LAJKLVLCOOHEFE-MKTDSXPMSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-13-11-9-8-10-12(18)14-15(13)20-17(4,5)19-14/h8-9,13-15H,10-11H2,1-7H3/b9-8-/t13-,14+,15-/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 102587274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).