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

C29H36O6Si — CID 139255283

IUPAC(1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-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](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H](C)[C@@]12O
InChIInChI=1S/C29H36O6Si/c1-18-25-26(35-27(18)31)29(32)19(2)24(30)22(23(29)17-33-25)16-34-36(28(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-26,32H,16-17H2,1-5H3/t18-,19+,22-,23+,25+,26-,29+/m0/s1
InChIKeyJPJREAZXHGWJIW-COQPXOJASA-N
MW508.69 g/mol
LogP2.71
Rot. Bonds5

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

(1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione (PubChem CID 139255283) has the molecular formula C29H36O6Si and a molecular weight of 508.69 g/mol. Its IUPAC name is (1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione.

Molecular Properties

Compound Name(1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione
PubChem CID139255283
Molecular FormulaC29H36O6Si
Molecular Weight508.69 g/mol
Exact Mass508.23
IUPAC Name(1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-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](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H](C)[C@@]12O
InChIInChI=1S/C29H36O6Si/c1-18-25-26(35-27(18)31)29(32)19(2)24(30)22(23(29)17-33-25)16-34-36(28(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-26,32H,16-17H2,1-5H3/t18-,19+,22-,23+,25+,26-,29+/m0/s1
InChIKeyJPJREAZXHGWJIW-COQPXOJASA-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,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-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,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The IUPAC name of (1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione (CID 139255283) is (1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione.
What is the SMILES notation for (1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The canonical SMILES for (1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-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](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H](C)[C@@]12O.
What is the InChIKey of (1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The InChIKey is JPJREAZXHGWJIW-COQPXOJASA-N. The full InChI is InChI=1S/C29H36O6Si/c1-18-25-26(35-27(18)31)29(32)19(2)24(30)22(23(29)17-33-25)16-34-36(28(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-26,32H,16-17H2,1-5H3/t18-,19+,22-,23+,25+,26-,29+/m0/s1.
What are the key properties of (1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione?
(1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-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,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione is sourced from PubChem (CID 139255283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).