(4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine

C21H39NO4 — CID 89027738

IUPAC(4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine
SMILESCCCCCCCCN[C@@H]1/C=C2/COC(C)(C)O[C@@H]2COC(C)(C)OC1
InChIInChI=1S/C21H39NO4/c1-6-7-8-9-10-11-12-22-18-13-17-14-23-21(4,5)26-19(17)16-25-20(2,3)24-15-18/h13,18-19,22H,6-12,14-16H2,1-5H3/b17-13-/t18-,19-/m1/s1
InChIKeyKOZXLPDYYFQEJI-NSTOGTKSSA-N
MW369.55 g/mol
LogP4.17
Rot. Bonds8

About (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine

(4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine (PubChem CID 89027738) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine.

Molecular Properties

Compound Name(4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine
PubChem CID89027738
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name(4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine
SMILESCCCCCCCCN[C@@H]1/C=C2/COC(C)(C)O[C@@H]2COC(C)(C)OC1
InChIInChI=1S/C21H39NO4/c1-6-7-8-9-10-11-12-22-18-13-17-14-23-21(4,5)26-19(17)16-25-20(2,3)24-15-18/h13,18-19,22H,6-12,14-16H2,1-5H3/b17-13-/t18-,19-/m1/s1
InChIKeyKOZXLPDYYFQEJI-NSTOGTKSSA-N
XLogP4.17
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine?
The IUPAC name of (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine (CID 89027738) is (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine.
What is the SMILES notation for (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine?
The canonical SMILES for (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine is CCCCCCCCN[C@@H]1/C=C2/COC(C)(C)O[C@@H]2COC(C)(C)OC1.
What is the InChIKey of (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine?
The InChIKey is KOZXLPDYYFQEJI-NSTOGTKSSA-N. The full InChI is InChI=1S/C21H39NO4/c1-6-7-8-9-10-11-12-22-18-13-17-14-23-21(4,5)26-19(17)16-25-20(2,3)24-15-18/h13,18-19,22H,6-12,14-16H2,1-5H3/b17-13-/t18-,19-/m1/s1.
What are the key properties of (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine?
(4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine has a molecular weight of 369.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aZ,6R,11aS)-2,2,9,9-tetramethyl-N-octyl-6,7,11,11a-tetrahydro-4H-[1,3]dioxino[4,5-e][1,3]dioxonin-6-amine is sourced from PubChem (CID 89027738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).