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

C22H40O6 — CID 71719434

IUPAC(1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C22H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-23-15-17-18-19(25-16-24-18)20-21(26-17)28-22(2,3)27-20/h17-21H,4-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyMAOVSCLKQNWYRI-XDWAVFMPSA-N
MW400.56 g/mol
LogP4.54
Rot. Bonds13

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

(1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 71719434) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID71719434
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name(1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C22H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-23-15-17-18-19(25-16-24-18)20-21(26-17)28-22(2,3)27-20/h17-21H,4-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyMAOVSCLKQNWYRI-XDWAVFMPSA-N
XLogP4.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-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)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 71719434) is (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21.
What is the InChIKey of (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is MAOVSCLKQNWYRI-XDWAVFMPSA-N. The full InChI is InChI=1S/C22H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-23-15-17-18-19(25-16-24-18)20-21(26-17)28-22(2,3)27-20/h17-21H,4-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 400.56 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 71719434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).