(1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C12H20O5 — CID 10977680

IUPAC(1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20O5/c1-6-7-8(15-11(2,3)14-7)9-10(13-6)17-12(4,5)16-9/h6-10H,1-5H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyFBWQLTARTKWGMT-SOYHJAILSA-N
MW244.29 g/mol
LogP1.40
Rot. Bonds

About (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 10977680) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID10977680
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20O5/c1-6-7-8(15-11(2,3)14-7)9-10(13-6)17-12(4,5)16-9/h6-10H,1-5H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyFBWQLTARTKWGMT-SOYHJAILSA-N
XLogP1.40
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 10977680) is (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is FBWQLTARTKWGMT-SOYHJAILSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-7-8(15-11(2,3)14-7)9-10(13-6)17-12(4,5)16-9/h6-10H,1-5H3/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 244.29 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-4,4,8,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 10977680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).