2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

C30H56O6 — CID 18695185

IUPAC2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCCCCC(CC)C1OCC(C2OC(C(CC)CCCC)OC3COC(C(CC)CCCC)OC32)O1
InChIInChI=1S/C30H56O6/c1-7-13-16-21(10-4)28-31-19-24(33-28)27-26-25(34-30(36-27)23(12-6)18-15-9-3)20-32-29(35-26)22(11-5)17-14-8-2/h21-30H,7-20H2,1-6H3
InChIKeyOMMXHBVKSLFTCE-UHFFFAOYSA-N
MW512.77 g/mol
LogP7.23
Rot. Bonds16

About 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (PubChem CID 18695185) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.

Molecular Properties

Compound Name2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
PubChem CID18695185
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCCCCC(CC)C1OCC(C2OC(C(CC)CCCC)OC3COC(C(CC)CCCC)OC32)O1
InChIInChI=1S/C30H56O6/c1-7-13-16-21(10-4)28-31-19-24(33-28)27-26-25(34-30(36-27)23(12-6)18-15-9-3)20-32-29(35-26)22(11-5)17-14-8-2/h21-30H,7-20H2,1-6H3
InChIKeyOMMXHBVKSLFTCE-UHFFFAOYSA-N
XLogP7.23
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The IUPAC name of 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (CID 18695185) is 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.
What is the SMILES notation for 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The canonical SMILES for 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is CCCCC(CC)C1OCC(C2OC(C(CC)CCCC)OC3COC(C(CC)CCCC)OC32)O1.
What is the InChIKey of 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The InChIKey is OMMXHBVKSLFTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-7-13-16-21(10-4)28-31-19-24(33-28)27-26-25(34-30(36-27)23(12-6)18-15-9-3)20-32-29(35-26)22(11-5)17-14-8-2/h21-30H,7-20H2,1-6H3.
What are the key properties of 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine has a molecular weight of 512.77 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(heptan-3-yl)-4-(2-heptan-3-yl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is sourced from PubChem (CID 18695185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).