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

C33H62O6 — CID 18695211

IUPAC2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCC(CC1OCC(C2OC(CC(C)CC(C)(C)C)OC3COC(CC(C)CC(C)(C)C)OC32)O1)CC(C)(C)C
InChIInChI=1S/C33H62O6/c1-21(16-31(4,5)6)13-26-34-19-24(36-26)30-29-25(37-28(39-30)15-23(3)18-33(10,11)12)20-35-27(38-29)14-22(2)17-32(7,8)9/h21-30H,13-20H2,1-12H3
InChIKeyUKPHRNMZNPRDQY-UHFFFAOYSA-N
MW554.85 g/mol
LogP7.97
Rot. Bonds10

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

2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (PubChem CID 18695211) has the molecular formula C33H62O6 and a molecular weight of 554.85 g/mol. Its IUPAC name is 2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.

Molecular Properties

Compound Name2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
PubChem CID18695211
Molecular FormulaC33H62O6
Molecular Weight554.85 g/mol
Exact Mass554.45
IUPAC Name2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCC(CC1OCC(C2OC(CC(C)CC(C)(C)C)OC3COC(CC(C)CC(C)(C)C)OC32)O1)CC(C)(C)C
InChIInChI=1S/C33H62O6/c1-21(16-31(4,5)6)13-26-34-19-24(36-26)30-29-25(37-28(39-30)15-23(3)18-33(10,11)12)20-35-27(38-29)14-22(2)17-32(7,8)9/h21-30H,13-20H2,1-12H3
InChIKeyUKPHRNMZNPRDQY-UHFFFAOYSA-N
XLogP7.97
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-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-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-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-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (CID 18695211) is 2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-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-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-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-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is CC(CC1OCC(C2OC(CC(C)CC(C)(C)C)OC3COC(CC(C)CC(C)(C)C)OC32)O1)CC(C)(C)C.
What is the InChIKey of 2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The InChIKey is UKPHRNMZNPRDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O6/c1-21(16-31(4,5)6)13-26-34-19-24(36-26)30-29-25(37-28(39-30)15-23(3)18-33(10,11)12)20-35-27(38-29)14-22(2)17-32(7,8)9/h21-30H,13-20H2,1-12H3.
What are the key properties of 2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine has a molecular weight of 554.85 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,4,4-trimethylpentyl)-4-[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is sourced from PubChem (CID 18695211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).