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

C19H27NO2 — CID 14571072

IUPAC(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C=O)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C19H27NO2/c1-14-9-10-16-17(11-14)22-18(13-21)20(19(16,2)3)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/t14-,16-,17-,18+/m1/s1
InChIKeyXJZAGJFXZYOOSO-DDBAPUKQSA-N
MW301.43 g/mol
LogP3.63
Rot. Bonds3

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

(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde (PubChem CID 14571072) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde
PubChem CID14571072
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C=O)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C19H27NO2/c1-14-9-10-16-17(11-14)22-18(13-21)20(19(16,2)3)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/t14-,16-,17-,18+/m1/s1
InChIKeyXJZAGJFXZYOOSO-DDBAPUKQSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde?
The IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde (CID 14571072) is (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde.
What is the SMILES notation for (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde?
The canonical SMILES for (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C=O)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde?
The InChIKey is XJZAGJFXZYOOSO-DDBAPUKQSA-N. The full InChI is InChI=1S/C19H27NO2/c1-14-9-10-16-17(11-14)22-18(13-21)20(19(16,2)3)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/t14-,16-,17-,18+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde?
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde has a molecular weight of 301.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde is sourced from PubChem (CID 14571072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).