tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate

C21H38N2O6 — CID 142219387

IUPACtert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate
SMILESCCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C2COC(N)O[C@@H]2C(O)C1O
InChIInChI=1S/C21H38N2O6/c1-5-6-7-8-9-10-11-23(20(26)29-21(2,3)4)15-12-14-13-27-19(22)28-18(14)17(25)16(15)24/h12,15-19,24-25H,5-11,13,22H2,1-4H3/t15-,16?,17?,18+,19?/m1/s1
InChIKeyRXFCCKPSWBPJNI-UJPPWBPYSA-N
MW414.54 g/mol
LogP2.27
Rot. Bonds8

About tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate

tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate (PubChem CID 142219387) has the molecular formula C21H38N2O6 and a molecular weight of 414.54 g/mol. Its IUPAC name is tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate
PubChem CID142219387
Molecular FormulaC21H38N2O6
Molecular Weight414.54 g/mol
Exact Mass414.27
IUPAC Nametert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate
SMILESCCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C2COC(N)O[C@@H]2C(O)C1O
InChIInChI=1S/C21H38N2O6/c1-5-6-7-8-9-10-11-23(20(26)29-21(2,3)4)15-12-14-13-27-19(22)28-18(14)17(25)16(15)24/h12,15-19,24-25H,5-11,13,22H2,1-4H3/t15-,16?,17?,18+,19?/m1/s1
InChIKeyRXFCCKPSWBPJNI-UJPPWBPYSA-N
XLogP2.27
TPSA114.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate?
The IUPAC name of tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate (CID 142219387) is tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate.
What is the SMILES notation for tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate?
The canonical SMILES for tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate is CCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C2COC(N)O[C@@H]2C(O)C1O.
What is the InChIKey of tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate?
The InChIKey is RXFCCKPSWBPJNI-UJPPWBPYSA-N. The full InChI is InChI=1S/C21H38N2O6/c1-5-6-7-8-9-10-11-23(20(26)29-21(2,3)4)15-12-14-13-27-19(22)28-18(14)17(25)16(15)24/h12,15-19,24-25H,5-11,13,22H2,1-4H3/t15-,16?,17?,18+,19?/m1/s1.
What are the key properties of tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate?
tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate has a molecular weight of 414.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate is sourced from PubChem (CID 142219387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).