tert-butyl N-[(3aS,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

C26H45NO6 — CID 59459595

IUPACtert-butyl N-[(3aS,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
InChIInChI=1S/C26H45NO6/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/h16,19-22H,9-15,17H2,1-8H3/t19-,20+,21+,22?/m1/s1
InChIKeyWZFXKCJLSNQRQM-ZPHWTRHBSA-N
MW467.65 g/mol
LogP5.56
Rot. Bonds8

About tert-butyl N-[(3aS,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

tert-butyl N-[(3aS,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 59459595) has the molecular formula C26H45NO6 and a molecular weight of 467.65 g/mol. Its IUPAC name is tert-butyl N-[(3aS,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 Nametert-butyl N-[(3aS,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 CID59459595
Molecular FormulaC26H45NO6
Molecular Weight467.65 g/mol
Exact Mass467.32
IUPAC Nametert-butyl N-[(3aS,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
InChIInChI=1S/C26H45NO6/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/h16,19-22H,9-15,17H2,1-8H3/t19-,20+,21+,22?/m1/s1
InChIKeyWZFXKCJLSNQRQM-ZPHWTRHBSA-N
XLogP5.56
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aS,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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Related Compounds

(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
(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
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 68099152
(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
tert-butyl N-[(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 68099229
CID 88987283
CID 88987283
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;tert-butyl N-octyl-N-[(1R,4S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate
CID 157893938
(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
tert-butyl N-[(4R,9aS,9bS)-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 164082937
[(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[(1S,2R,6S,7R,8R)-7-acetyloxy-4-oxo-5,9,11-trioxa-3-azatricyclo[6.2.1.02,6]undecan-3-yl]cyclohexen-1-yl]methyl acetate
CID 101697843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,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 tert-butyl N-[(3aS,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 59459595) is tert-butyl N-[(3aS,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 tert-butyl N-[(3aS,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 tert-butyl N-[(3aS,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.
What is the InChIKey of tert-butyl N-[(3aS,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 WZFXKCJLSNQRQM-ZPHWTRHBSA-N. The full InChI is InChI=1S/C26H45NO6/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/h16,19-22H,9-15,17H2,1-8H3/t19-,20+,21+,22?/m1/s1.
What are the key properties of tert-butyl N-[(3aS,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?
tert-butyl N-[(3aS,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 467.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,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 59459595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).