(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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate

C47H82N2O10 — CID 160809832

IUPAC(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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate
SMILESCCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C2COC(C)(C)O[C@@H]2C2OC(C)(C)O[C@@H]21.CCCCCCCCN[C@@H]1C=C2COC(C)(C)O[C@@H]2C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H45NO6.C21H37NO4/c1-9-10-11-12-13-14-15-27(23(28)33-24(2,3)4)19-16-18-17-29-25(5,6)30-20(18)22-21(19)31-26(7,8)32-22;1-6-7-8-9-10-11-12-22-16-13-15-14-23-20(2,3)24-17(15)19-18(16)25-21(4,5)26-19/h16,19-22H,9-15,17H2,1-8H3;13,16-19,22H,6-12,14H2,1-5H3/t19-,20+,21-,22?;16-,17+,18-,19?/m11/s1
InChIKeySEEBSJVCUHPZLK-OJSNHKOQSA-N
MW835.18 g/mol
LogP9.48
Rot. Bonds16

About (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate

(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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate (PubChem CID 160809832) has the molecular formula C47H82N2O10 and a molecular weight of 835.18 g/mol. Its IUPAC name is (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate.

Molecular Properties

Compound Name(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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate
PubChem CID160809832
Molecular FormulaC47H82N2O10
Molecular Weight835.18 g/mol
Exact Mass834.60
IUPAC Name(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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate
SMILESCCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C2COC(C)(C)O[C@@H]2C2OC(C)(C)O[C@@H]21.CCCCCCCCN[C@@H]1C=C2COC(C)(C)O[C@@H]2C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H45NO6.C21H37NO4/c1-9-10-11-12-13-14-15-27(23(28)33-24(2,3)4)19-16-18-17-29-25(5,6)30-20(18)22-21(19)31-26(7,8)32-22;1-6-7-8-9-10-11-12-22-16-13-15-14-23-20(2,3)24-17(15)19-18(16)25-21(4,5)26-19/h16,19-22H,9-15,17H2,1-8H3;13,16-19,22H,6-12,14H2,1-5H3/t19-,20+,21-,22?;16-,17+,18-,19?/m11/s1
InChIKeySEEBSJVCUHPZLK-OJSNHKOQSA-N
XLogP9.48
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.18
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate?
The IUPAC name of (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate (CID 160809832) is (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate.
What is the SMILES notation for (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate?
The canonical SMILES for (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate is CCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C2COC(C)(C)O[C@@H]2C2OC(C)(C)O[C@@H]21.CCCCCCCCN[C@@H]1C=C2COC(C)(C)O[C@@H]2C2OC(C)(C)O[C@@H]21.
What is the InChIKey of (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate?
The InChIKey is SEEBSJVCUHPZLK-OJSNHKOQSA-N. The full InChI is InChI=1S/C26H45NO6.C21H37NO4/c1-9-10-11-12-13-14-15-27(23(28)33-24(2,3)4)19-16-18-17-29-25(5,6)30-20(18)22-21(19)31-26(7,8)32-22;1-6-7-8-9-10-11-12-22-16-13-15-14-23-20(2,3)24-17(15)19-18(16)25-21(4,5)26-19/h16,19-22H,9-15,17H2,1-8H3;13,16-19,22H,6-12,14H2,1-5H3/t19-,20+,21-,22?;16-,17+,18-,19?/m11/s1.
What are the key properties of (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate?
(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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate has a molecular weight of 835.18 g/mol, XLogP of 9.48, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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;tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate is sourced from PubChem (CID 160809832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).