6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol

C16H21NO4 — CID 100896761

IUPAC6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CCO[C@@H]3CCCC[C@H]31)OCO2
InChIInChI=1S/C16H21NO4/c18-13-8-16-15(20-10-21-16)7-11(13)9-17-5-6-19-14-4-2-1-3-12(14)17/h7-8,12,14,18H,1-6,9-10H2/t12-,14-/m1/s1
InChIKeyXKWKAHISKDRAAC-TZMCWYRMSA-N
MW291.35 g/mol
LogP2.26
Rot. Bonds2

About 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol

6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 100896761) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol
PubChem CID100896761
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CCO[C@@H]3CCCC[C@H]31)OCO2
InChIInChI=1S/C16H21NO4/c18-13-8-16-15(20-10-21-16)7-11(13)9-17-5-6-19-14-4-2-1-3-12(14)17/h7-8,12,14,18H,1-6,9-10H2/t12-,14-/m1/s1
InChIKeyXKWKAHISKDRAAC-TZMCWYRMSA-N
XLogP2.26
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol (CID 100896761) is 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CN1CCO[C@@H]3CCCC[C@H]31)OCO2.
What is the InChIKey of 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is XKWKAHISKDRAAC-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21NO4/c18-13-8-16-15(20-10-21-16)7-11(13)9-17-5-6-19-14-4-2-1-3-12(14)17/h7-8,12,14,18H,1-6,9-10H2/t12-,14-/m1/s1.
What are the key properties of 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol?
6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 291.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 100896761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).