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

C22H36O7 — CID 71720030

IUPAC(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCOCC#CCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C22H36O7/c1-4-5-6-7-8-9-12-23-13-10-11-14-24-15-17-18-19(26-16-25-18)20-21(27-17)29-22(2,3)28-20/h17-21H,4-9,12-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyZDUTZYNMYRNIKD-XDWAVFMPSA-N
MW412.52 g/mol
LogP3.00
Rot. Bonds11

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

(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 71720030) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-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-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID71720030
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCOCC#CCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C22H36O7/c1-4-5-6-7-8-9-12-23-13-10-11-14-24-15-17-18-19(26-16-25-18)20-21(27-17)29-22(2,3)28-20/h17-21H,4-9,12-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyZDUTZYNMYRNIKD-XDWAVFMPSA-N
XLogP3.00
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-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-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-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-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 71720030) is (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-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-(4-octoxybut-2-ynoxymethyl)-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-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCOCC#CCOC[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-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is ZDUTZYNMYRNIKD-XDWAVFMPSA-N. The full InChI is InChI=1S/C22H36O7/c1-4-5-6-7-8-9-12-23-13-10-11-14-24-15-17-18-19(26-16-25-18)20-21(27-17)29-22(2,3)28-20/h17-21H,4-9,12-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 412.52 g/mol, XLogP of 3.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 71720030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).