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

C22H40O7 — CID 71719435

IUPAC(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCOCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C22H40O7/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,4-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyOJNCXWXTSGTXDP-XDWAVFMPSA-N
MW416.56 g/mol
LogP3.78
Rot. Bonds14

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

(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 71719435) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-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-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID71719435
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCOCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21
InChIInChI=1S/C22H40O7/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,4-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyOJNCXWXTSGTXDP-XDWAVFMPSA-N
XLogP3.78
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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(1S,2R,6R,8S,9R)-8-(fluoromethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10945234
8-(Iodomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 302244
alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-hexadecyl-
CID 3051358
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[(2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]tetrahydrofuran-3,4-diol
CID 467535
(1S,2R,6R,8R,9S)-8-(4-dodecoxybutoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 71716393
(1S,2R,6R,8R,9S)-8-(4-dodecoxybut-2-ynoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 71716990
(1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 71719434
(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
(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 71720667
8-(Methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3353389

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-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-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 71719435) is (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-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-octoxybutoxymethyl)-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-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCOCCCCOC[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-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is OJNCXWXTSGTXDP-XDWAVFMPSA-N. The full InChI is InChI=1S/C22H40O7/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,4-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 416.56 g/mol, XLogP of 3.78, 14 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-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 71719435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).