(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine

C10H17NO2 — CID 18600295

IUPAC(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
SMILESCOC1=CC[C@@H]2[C@@H](C1)OCCN2C
InChIInChI=1S/C10H17NO2/c1-11-5-6-13-10-7-8(12-2)3-4-9(10)11/h3,9-10H,4-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyRHAPKANSNIKOGO-NXEZZACHSA-N
MW183.25 g/mol
LogP1.01
Rot. Bonds1

About (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine

(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine (PubChem CID 18600295) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine.

Molecular Properties

Compound Name(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
PubChem CID18600295
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
SMILESCOC1=CC[C@@H]2[C@@H](C1)OCCN2C
InChIInChI=1S/C10H17NO2/c1-11-5-6-13-10-7-8(12-2)3-4-9(10)11/h3,9-10H,4-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyRHAPKANSNIKOGO-NXEZZACHSA-N
XLogP1.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine?
The IUPAC name of (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine (CID 18600295) is (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine.
What is the SMILES notation for (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine?
The canonical SMILES for (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine is COC1=CC[C@@H]2[C@@H](C1)OCCN2C.
What is the InChIKey of (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine?
The InChIKey is RHAPKANSNIKOGO-NXEZZACHSA-N. The full InChI is InChI=1S/C10H17NO2/c1-11-5-6-13-10-7-8(12-2)3-4-9(10)11/h3,9-10H,4-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine?
(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine has a molecular weight of 183.25 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine is sourced from PubChem (CID 18600295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).