(4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

C17H25NO3 — CID 67800211

IUPAC(4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SMILESCOc1ccc(C(C)OC)c2c1C[C@@H]1[C@@H](C2)OCCN1C
InChIInChI=1S/C17H25NO3/c1-11(19-3)12-5-6-16(20-4)14-9-15-17(10-13(12)14)21-8-7-18(15)2/h5-6,11,15,17H,7-10H2,1-4H3/t11?,15-,17-/m1/s1
InChIKeyKBLQEQLUMYUPQB-UNXNSXALSA-N
MW291.39 g/mol
LogP2.20
Rot. Bonds3

About (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

(4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine (PubChem CID 67800211) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine.

Molecular Properties

Compound Name(4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
PubChem CID67800211
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SMILESCOc1ccc(C(C)OC)c2c1C[C@@H]1[C@@H](C2)OCCN1C
InChIInChI=1S/C17H25NO3/c1-11(19-3)12-5-6-16(20-4)14-9-15-17(10-13(12)14)21-8-7-18(15)2/h5-6,11,15,17H,7-10H2,1-4H3/t11?,15-,17-/m1/s1
InChIKeyKBLQEQLUMYUPQB-UNXNSXALSA-N
XLogP2.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

(4aS,10aS)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 67800424
(1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride
CID 67801232
1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol
CID 67800573
(4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 15131080
(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 44553780
(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
CID 18600295
(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine
CID 44555139
(3,4-dimethoxyphenyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974421
(2-methoxyphenyl)-(4-methylmorpholin-2-yl)methanol
CID 79086803
1-methoxy-2-(1-methoxyethyl)-4-methylbenzene
CID 71396401
5,8-dimethoxy-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 14023938
(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339163

Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The IUPAC name of (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine (CID 67800211) is (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine.
What is the SMILES notation for (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The canonical SMILES for (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine is COc1ccc(C(C)OC)c2c1C[C@@H]1[C@@H](C2)OCCN1C.
What is the InChIKey of (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The InChIKey is KBLQEQLUMYUPQB-UNXNSXALSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(19-3)12-5-6-16(20-4)14-9-15-17(10-13(12)14)21-8-7-18(15)2/h5-6,11,15,17H,7-10H2,1-4H3/t11?,15-,17-/m1/s1.
What are the key properties of (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
(4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine has a molecular weight of 291.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine is sourced from PubChem (CID 67800211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).