(3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine

C29H60O5Si2 — CID 14609959

IUPAC(3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine
SMILESCC(C)CCCC(C)CCCC1(C)O[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@H]2O1
InChIInChI=1S/C29H60O5Si2/c1-21(2)15-13-16-26(11)17-14-18-29(12)32-27-19-30-35(22(3)4,23(5)6)34-36(24(7)8,25(9)10)31-20-28(27)33-29/h21-28H,13-20H2,1-12H3/t26?,27-,28-/m0/s1
InChIKeyDKVBEJCRHLWGDG-UWDVWBIHSA-N
MW544.97 g/mol
LogP8.71
Rot. Bonds12

About (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine

(3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine (PubChem CID 14609959) has the molecular formula C29H60O5Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine.

Molecular Properties

Compound Name(3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine
PubChem CID14609959
Molecular FormulaC29H60O5Si2
Molecular Weight544.97 g/mol
Exact Mass544.40
IUPAC Name(3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine
SMILESCC(C)CCCC(C)CCCC1(C)O[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@H]2O1
InChIInChI=1S/C29H60O5Si2/c1-21(2)15-13-16-26(11)17-14-18-29(12)32-27-19-30-35(22(3)4,23(5)6)34-36(24(7)8,25(9)10)31-20-28(27)33-29/h21-28H,13-20H2,1-12H3/t26?,27-,28-/m0/s1
InChIKeyDKVBEJCRHLWGDG-UWDVWBIHSA-N
XLogP8.71
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine?
The IUPAC name of (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine (CID 14609959) is (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine.
What is the SMILES notation for (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine?
The canonical SMILES for (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine is CC(C)CCCC(C)CCCC1(C)O[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@H]2O1.
What is the InChIKey of (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine?
The InChIKey is DKVBEJCRHLWGDG-UWDVWBIHSA-N. The full InChI is InChI=1S/C29H60O5Si2/c1-21(2)15-13-16-26(11)17-14-18-29(12)32-27-19-30-35(22(3)4,23(5)6)34-36(24(7)8,25(9)10)31-20-28(27)33-29/h21-28H,13-20H2,1-12H3/t26?,27-,28-/m0/s1.
What are the key properties of (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine?
(3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine has a molecular weight of 544.97 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-(4,8-dimethylnonyl)-2-methyl-6,6,8,8-tetra(propan-2-yl)-3a,4,10,10a-tetrahydro-[1,3]dioxolo[4,5-g][1,3,5,2,4]trioxadisilonine is sourced from PubChem (CID 14609959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).