(1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione

C29H36O6Si — CID 139255284

IUPAC(1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1OC[C@H]1[C@@H]2[C@@](C)(O)C(=O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36O6Si/c1-18-24-25(35-27(18)31)23-21(16-33-24)22(26(30)29(23,5)32)17-34-36(28(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-25,32H,16-17H2,1-5H3/t18-,21+,22-,23-,24+,25+,29+/m0/s1
InChIKeyKIKFACUCOXAKDA-BJENYARDSA-N
MW508.69 g/mol
LogP2.71
Rot. Bonds5

About (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione

(1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione (PubChem CID 139255284) has the molecular formula C29H36O6Si and a molecular weight of 508.69 g/mol. Its IUPAC name is (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione.

Molecular Properties

Compound Name(1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione
PubChem CID139255284
Molecular FormulaC29H36O6Si
Molecular Weight508.69 g/mol
Exact Mass508.23
IUPAC Name(1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1OC[C@H]1[C@@H]2[C@@](C)(O)C(=O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36O6Si/c1-18-24-25(35-27(18)31)23-21(16-33-24)22(26(30)29(23,5)32)17-34-36(28(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-25,32H,16-17H2,1-5H3/t18-,21+,22-,23-,24+,25+,29+/m0/s1
InChIKeyKIKFACUCOXAKDA-BJENYARDSA-N
XLogP2.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The IUPAC name of (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione (CID 139255284) is (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione.
What is the SMILES notation for (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The canonical SMILES for (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione is C[C@@H]1C(=O)O[C@H]2[C@@H]1OC[C@H]1[C@@H]2[C@@](C)(O)C(=O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The InChIKey is KIKFACUCOXAKDA-BJENYARDSA-N. The full InChI is InChI=1S/C29H36O6Si/c1-18-24-25(35-27(18)31)23-21(16-33-24)22(26(30)29(23,5)32)17-34-36(28(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-25,32H,16-17H2,1-5H3/t18-,21+,22-,23-,24+,25+,29+/m0/s1.
What are the key properties of (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione?
(1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione has a molecular weight of 508.69 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,9S,10R,12R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione is sourced from PubChem (CID 139255284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).