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

C22H32O6Si — CID 11774482

IUPAC(1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](Oc3ccccc3)[C@H]3CC(=O)O[C@H]3[C@@H]2O1
InChIInChI=1S/C22H32O6Si/c1-21(2,3)29(22(4,5)6)24-13-16-19(28-29)18-15(12-17(23)27-18)20(26-16)25-14-10-8-7-9-11-14/h7-11,15-16,18-20H,12-13H2,1-6H3/t15-,16+,18+,19+,20-/m0/s1
InChIKeyCJZVRESJOHRRSX-MSJBJCGKSA-N
MW420.58 g/mol
LogP4.18
Rot. Bonds2

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

(1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 11774482) has the molecular formula C22H32O6Si and a molecular weight of 420.58 g/mol. Its IUPAC name is (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID11774482
Molecular FormulaC22H32O6Si
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name(1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](Oc3ccccc3)[C@H]3CC(=O)O[C@H]3[C@@H]2O1
InChIInChI=1S/C22H32O6Si/c1-21(2,3)29(22(4,5)6)24-13-16-19(28-29)18-15(12-17(23)27-18)20(26-16)25-14-10-8-7-9-11-14/h7-11,15-16,18-20H,12-13H2,1-6H3/t15-,16+,18+,19+,20-/m0/s1
InChIKeyCJZVRESJOHRRSX-MSJBJCGKSA-N
XLogP4.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one (CID 11774482) is (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](Oc3ccccc3)[C@H]3CC(=O)O[C@H]3[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is CJZVRESJOHRRSX-MSJBJCGKSA-N. The full InChI is InChI=1S/C22H32O6Si/c1-21(2,3)29(22(4,5)6)24-13-16-19(28-29)18-15(12-17(23)27-18)20(26-16)25-14-10-8-7-9-11-14/h7-11,15-16,18-20H,12-13H2,1-6H3/t15-,16+,18+,19+,20-/m0/s1.
What are the key properties of (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 420.58 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 11774482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).