(2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C19H29NO — CID 10902267

IUPAC(2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C19H29NO/c1-14-10-11-17-18(12-14)21-15(2)20(19(17,3)4)13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3/t14-,15+,17-,18-/m1/s1
InChIKeyDWHGIXKJTNAINL-CYGHRXIMSA-N
MW287.45 g/mol
LogP4.45
Rot. Bonds2

About (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10902267) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID10902267
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C19H29NO/c1-14-10-11-17-18(12-14)21-15(2)20(19(17,3)4)13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3/t14-,15+,17-,18-/m1/s1
InChIKeyDWHGIXKJTNAINL-CYGHRXIMSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 10902267) is (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is DWHGIXKJTNAINL-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H29NO/c1-14-10-11-17-18(12-14)21-15(2)20(19(17,3)4)13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 287.45 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-3-benzyl-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10902267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).