3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol

C16H23NO2 — CID 13062055

IUPAC3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol
SMILESC[C@@H]1CN(C)[C@@H]2CCCC[C@]2(c2cccc(O)c2)O1
InChIInChI=1S/C16H23NO2/c1-12-11-17(2)15-8-3-4-9-16(15,19-12)13-6-5-7-14(18)10-13/h5-7,10,12,15,18H,3-4,8-9,11H2,1-2H3/t12-,15-,16-/m1/s1
InChIKeyFKKBXJRNLQSBSP-DAXOMENPSA-N
MW261.36 g/mol
LogP2.88
Rot. Bonds1

About 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol

3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol (PubChem CID 13062055) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol.

Molecular Properties

Compound Name3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol
PubChem CID13062055
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol
SMILESC[C@@H]1CN(C)[C@@H]2CCCC[C@]2(c2cccc(O)c2)O1
InChIInChI=1S/C16H23NO2/c1-12-11-17(2)15-8-3-4-9-16(15,19-12)13-6-5-7-14(18)10-13/h5-7,10,12,15,18H,3-4,8-9,11H2,1-2H3/t12-,15-,16-/m1/s1
InChIKeyFKKBXJRNLQSBSP-DAXOMENPSA-N
XLogP2.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol?
The IUPAC name of 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol (CID 13062055) is 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol.
What is the SMILES notation for 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol?
The canonical SMILES for 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol is C[C@@H]1CN(C)[C@@H]2CCCC[C@]2(c2cccc(O)c2)O1.
What is the InChIKey of 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol?
The InChIKey is FKKBXJRNLQSBSP-DAXOMENPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-11-17(2)15-8-3-4-9-16(15,19-12)13-6-5-7-14(18)10-13/h5-7,10,12,15,18H,3-4,8-9,11H2,1-2H3/t12-,15-,16-/m1/s1.
What are the key properties of 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol?
3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol has a molecular weight of 261.36 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4aR,8aR)-2,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazin-8a-yl]phenol is sourced from PubChem (CID 13062055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).