(3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine

C26H39NO8 — CID 11409289

IUPAC(3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](N[C@H]1C=C3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@@H]31)C=C1COC(C)(C)O[C@H]12
InChIInChI=1S/C26H39NO8/c1-23(2)28-11-13-9-15(19-21(17(13)30-23)34-25(5,6)32-19)27-16-10-14-12-29-24(3,4)31-18(14)22-20(16)33-26(7,8)35-22/h9-10,15-22,27H,11-12H2,1-8H3/t15-,16-,17+,18+,19+,20+,21-,22-/m0/s1
InChIKeyADFXYRBGOGOOEI-TUGIDLRSSA-N
MW493.60 g/mol
LogP2.54
Rot. Bonds2

About (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine

(3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine (PubChem CID 11409289) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine.

Molecular Properties

Compound Name(3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
PubChem CID11409289
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name(3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](N[C@H]1C=C3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@@H]31)C=C1COC(C)(C)O[C@H]12
InChIInChI=1S/C26H39NO8/c1-23(2)28-11-13-9-15(19-21(17(13)30-23)34-25(5,6)32-19)27-16-10-14-12-29-24(3,4)31-18(14)22-20(16)33-26(7,8)35-22/h9-10,15-22,27H,11-12H2,1-8H3/t15-,16-,17+,18+,19+,20+,21-,22-/m0/s1
InChIKeyADFXYRBGOGOOEI-TUGIDLRSSA-N
XLogP2.54
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
The IUPAC name of (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine (CID 11409289) is (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine.
What is the SMILES notation for (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
The canonical SMILES for (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](N[C@H]1C=C3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@@H]31)C=C1COC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
The InChIKey is ADFXYRBGOGOOEI-TUGIDLRSSA-N. The full InChI is InChI=1S/C26H39NO8/c1-23(2)28-11-13-9-15(19-21(17(13)30-23)34-25(5,6)32-19)27-16-10-14-12-29-24(3,4)31-18(14)22-20(16)33-26(7,8)35-22/h9-10,15-22,27H,11-12H2,1-8H3/t15-,16-,17+,18+,19+,20+,21-,22-/m0/s1.
What are the key properties of (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
(3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine has a molecular weight of 493.60 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9aR,9bS)-N-[(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine is sourced from PubChem (CID 11409289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).