(1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one

C28H36O5Si — CID 11038169

IUPAC(1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@H]2C[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36O5Si/c1-28(2,3)34(20-11-6-4-7-12-20,21-13-8-5-9-14-21)31-19-27-22(29)17-25-26(33-27)18-24-23(32-25)15-10-16-30-24/h4-9,11-14,23-27H,10,15-19H2,1-3H3/t23-,24+,25+,26-,27+/m0/s1
InChIKeyPUUWIGUSJBKFIS-SHZNSVIDSA-N
MW480.68 g/mol
LogP3.63
Rot. Bonds5

About (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one

(1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one (PubChem CID 11038169) has the molecular formula C28H36O5Si and a molecular weight of 480.68 g/mol. Its IUPAC name is (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one.

Molecular Properties

Compound Name(1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
PubChem CID11038169
Molecular FormulaC28H36O5Si
Molecular Weight480.68 g/mol
Exact Mass480.23
IUPAC Name(1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@H]2C[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36O5Si/c1-28(2,3)34(20-11-6-4-7-12-20,21-13-8-5-9-14-21)31-19-27-22(29)17-25-26(33-27)18-24-23(32-25)15-10-16-30-24/h4-9,11-14,23-27H,10,15-19H2,1-3H3/t23-,24+,25+,26-,27+/m0/s1
InChIKeyPUUWIGUSJBKFIS-SHZNSVIDSA-N
XLogP3.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The IUPAC name of (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one (CID 11038169) is (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one.
What is the SMILES notation for (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The canonical SMILES for (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one is CC(C)(C)[Si](OC[C@H]1O[C@H]2C[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The InChIKey is PUUWIGUSJBKFIS-SHZNSVIDSA-N. The full InChI is InChI=1S/C28H36O5Si/c1-28(2,3)34(20-11-6-4-7-12-20,21-13-8-5-9-14-21)31-19-27-22(29)17-25-26(33-27)18-24-23(32-25)15-10-16-30-24/h4-9,11-14,23-27H,10,15-19H2,1-3H3/t23-,24+,25+,26-,27+/m0/s1.
What are the key properties of (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
(1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one has a molecular weight of 480.68 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one is sourced from PubChem (CID 11038169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).