(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

C16H26O5Si — CID 11313404

IUPAC(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3[C@@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34
InChIInChI=1S/C16H26O5Si/c1-15(2,3)22(16(4,5)6)18-7-8-11(21-22)13-9-10(12(9)19-8)14(17)20-13/h8-13H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKeyPAUJUMUVQXIEHL-PCEBWVJKSA-N
MW326.47 g/mol
LogP2.38
Rot. Bonds

About (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (PubChem CID 11313404) has the molecular formula C16H26O5Si and a molecular weight of 326.47 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
PubChem CID11313404
Molecular FormulaC16H26O5Si
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3[C@@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34
InChIInChI=1S/C16H26O5Si/c1-15(2,3)22(16(4,5)6)18-7-8-11(21-22)13-9-10(12(9)19-8)14(17)20-13/h8-13H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKeyPAUJUMUVQXIEHL-PCEBWVJKSA-N
XLogP2.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one with MolForge

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Related Compounds

(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101242534
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
6-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-one
CID 134974004
methyl 2-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-methoxy-3-methylcyclopropane-1-carboxylate
CID 134974030
(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12lambda4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 139040105
(1R,2R,4S,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(iodomethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 11305611
(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 11382416
[(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-8-oxo-3,7-dioxatricyclo[4.3.0.02,9]nonan-4-yl]methyl acetate
CID 101255573
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-[tri(propan-2-yl)silyloxymethyl]-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101270025
methyl (1R,3S,4S,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954308
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316
(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 58620373

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The IUPAC name of (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (CID 11313404) is (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.
What is the SMILES notation for (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The canonical SMILES for (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3[C@@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34.
What is the InChIKey of (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The InChIKey is PAUJUMUVQXIEHL-PCEBWVJKSA-N. The full InChI is InChI=1S/C16H26O5Si/c1-15(2,3)22(16(4,5)6)18-7-8-11(21-22)13-9-10(12(9)19-8)14(17)20-13/h8-13H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1.
What are the key properties of (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one has a molecular weight of 326.47 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is sourced from PubChem (CID 11313404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).