(3aS,4S,9aR,9bS)-N-[(3aS,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 101367025

IUPAC(3aS,4S,9aR,9bS)-N-[(3aS,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]1OC(C)(C)OCC1=C[C@@H]2N[C@H]1C=C2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21
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-KHGYNKOTSA-N
MW493.60 g/mol
LogP2.54
Rot. Bonds2

About (3aS,4S,9aR,9bS)-N-[(3aS,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

(3aS,4S,9aR,9bS)-N-[(3aS,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 101367025) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is (3aS,4S,9aR,9bS)-N-[(3aS,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(3aS,4S,9aR,9bS)-N-[(3aS,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 CID101367025
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name(3aS,4S,9aR,9bS)-N-[(3aS,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]1OC(C)(C)OCC1=C[C@@H]2N[C@H]1C=C2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21
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-KHGYNKOTSA-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 (3aS,4S,9aR,9bS)-N-[(3aS,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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Related Compounds

(2S,3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288404
(2S,3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288403
(3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11968287
(4R,9aS,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 57954352
(3aS,4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 59459603
(3aS,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 59459604
(3aR,4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 68099151
(4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 68099219
(4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 68099341
(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 70842154
(4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 90278032
(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 90278036

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9aR,9bS)-N-[(3aS,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 (3aS,4S,9aR,9bS)-N-[(3aS,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 101367025) is (3aS,4S,9aR,9bS)-N-[(3aS,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 (3aS,4S,9aR,9bS)-N-[(3aS,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 (3aS,4S,9aR,9bS)-N-[(3aS,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]1OC(C)(C)OCC1=C[C@@H]2N[C@H]1C=C2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4S,9aR,9bS)-N-[(3aS,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-KHGYNKOTSA-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 (3aS,4S,9aR,9bS)-N-[(3aS,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?
(3aS,4S,9aR,9bS)-N-[(3aS,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 (3aS,4S,9aR,9bS)-N-[(3aS,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 101367025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).