6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C36H70O6 — CID 118355067

IUPAC6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCCCCCCCCCOCC(COC1CCC2OC(C)(C)OCC2O1)OCCCCCCCCCCCC
InChIInChI=1S/C36H70O6/c1-5-7-9-11-13-15-17-19-21-23-27-37-29-32(38-28-24-22-20-18-16-14-12-10-8-6-2)30-39-35-26-25-33-34(41-35)31-40-36(3,4)42-33/h32-35H,5-31H2,1-4H3
InChIKeyGRVIJGJDLUOONK-UHFFFAOYSA-N
MW598.95 g/mol
LogP9.90
Rot. Bonds28

About 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 118355067) has the molecular formula C36H70O6 and a molecular weight of 598.95 g/mol. Its IUPAC name is 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID118355067
Molecular FormulaC36H70O6
Molecular Weight598.95 g/mol
Exact Mass598.52
IUPAC Name6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCCCCCCCCCOCC(COC1CCC2OC(C)(C)OCC2O1)OCCCCCCCCCCCC
InChIInChI=1S/C36H70O6/c1-5-7-9-11-13-15-17-19-21-23-27-37-29-32(38-28-24-22-20-18-16-14-12-10-8-6-2)30-39-35-26-25-33-34(41-35)31-40-36(3,4)42-33/h32-35H,5-31H2,1-4H3
InChIKeyGRVIJGJDLUOONK-UHFFFAOYSA-N
XLogP9.90
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
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(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-nonoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 95370507
2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane
CID 622798
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498
4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 177103576
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 118355067) is 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCCCCCCCCCOCC(COC1CCC2OC(C)(C)OCC2O1)OCCCCCCCCCCCC.
What is the InChIKey of 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is GRVIJGJDLUOONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O6/c1-5-7-9-11-13-15-17-19-21-23-27-37-29-32(38-28-24-22-20-18-16-14-12-10-8-6-2)30-39-35-26-25-33-34(41-35)31-40-36(3,4)42-33/h32-35H,5-31H2,1-4H3.
What are the key properties of 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 598.95 g/mol, XLogP of 9.90, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-didodecoxypropoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 118355067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).