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

C21H33NO — CID 10870786

IUPAC(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC(C)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H33NO/c1-15(2)20-22(14-17-9-7-6-8-10-17)21(4,5)18-12-11-16(3)13-19(18)23-20/h6-10,15-16,18-20H,11-14H2,1-5H3/t16-,18-,19-,20+/m1/s1
InChIKeyVTMXJOLFVHDHBL-AFYVEPGGSA-N
MW315.50 g/mol
LogP5.08
Rot. Bonds3

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

(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10870786) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID10870786
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC(C)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H33NO/c1-15(2)20-22(14-17-9-7-6-8-10-17)21(4,5)18-12-11-16(3)13-19(18)23-20/h6-10,15-16,18-20H,11-14H2,1-5H3/t16-,18-,19-,20+/m1/s1
InChIKeyVTMXJOLFVHDHBL-AFYVEPGGSA-N
XLogP5.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-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-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 10870786) is (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-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-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is CC(C)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1.
What is the InChIKey of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is VTMXJOLFVHDHBL-AFYVEPGGSA-N. The full InChI is InChI=1S/C21H33NO/c1-15(2)20-22(14-17-9-7-6-8-10-17)21(4,5)18-12-11-16(3)13-19(18)23-20/h6-10,15-16,18-20H,11-14H2,1-5H3/t16-,18-,19-,20+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 315.50 g/mol, XLogP of 5.08, 3 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-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10870786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).