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

C18H32O6 — CID 71720667

IUPAC(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-19-11-13-14-15(21-12-20-14)16-17(22-13)24-18(2,3)23-16/h13-17H,4-12H2,1-3H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyKEAUDKVYTCBGSS-DRRXZNNHSA-N
MW344.45 g/mol
LogP2.98
Rot. Bonds9

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

(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 71720667) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID71720667
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-19-11-13-14-15(21-12-20-14)16-17(22-13)24-18(2,3)23-16/h13-17H,4-12H2,1-3H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyKEAUDKVYTCBGSS-DRRXZNNHSA-N
XLogP2.98
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 71720667) is (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-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-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCOC[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)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is KEAUDKVYTCBGSS-DRRXZNNHSA-N. The full InChI is InChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-19-11-13-14-15(21-12-20-14)16-17(22-13)24-18(2,3)23-16/h13-17H,4-12H2,1-3H3/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 344.45 g/mol, XLogP of 2.98, 9 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)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 71720667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).