(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one

C23H44O6Si2 — CID 11091946

IUPAC(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](OC1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O6Si2/c1-21(2,3)30(9,10)28-16-14-13-15(25-20(14)24)17(29-31(11,12)22(4,5)6)19-18(16)26-23(7,8)27-19/h14-19H,13H2,1-12H3/t14-,15+,16+,17-,18-,19-/m0/s1
InChIKeyHHSYRHHANYOKRU-ZOFHRBRSSA-N
MW472.77 g/mol
LogP5.23
Rot. Bonds4

About (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one

(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one (PubChem CID 11091946) has the molecular formula C23H44O6Si2 and a molecular weight of 472.77 g/mol. Its IUPAC name is (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one.

Molecular Properties

Compound Name(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
PubChem CID11091946
Molecular FormulaC23H44O6Si2
Molecular Weight472.77 g/mol
Exact Mass472.27
IUPAC Name(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](OC1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O6Si2/c1-21(2,3)30(9,10)28-16-14-13-15(25-20(14)24)17(29-31(11,12)22(4,5)6)19-18(16)26-23(7,8)27-19/h14-19H,13H2,1-12H3/t14-,15+,16+,17-,18-,19-/m0/s1
InChIKeyHHSYRHHANYOKRU-ZOFHRBRSSA-N
XLogP5.23
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.77
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one?
The IUPAC name of (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one (CID 11091946) is (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one.
What is the SMILES notation for (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one?
The canonical SMILES for (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one is CC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](OC1=O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one?
The InChIKey is HHSYRHHANYOKRU-ZOFHRBRSSA-N. The full InChI is InChI=1S/C23H44O6Si2/c1-21(2,3)30(9,10)28-16-14-13-15(25-20(14)24)17(29-31(11,12)22(4,5)6)19-18(16)26-23(7,8)27-19/h14-19H,13H2,1-12H3/t14-,15+,16+,17-,18-,19-/m0/s1.
What are the key properties of (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one?
(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one has a molecular weight of 472.77 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one is sourced from PubChem (CID 11091946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).