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

C16H29NO — CID 101079401

IUPAC(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC/C=C/CN1[C@H](C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C16H29NO/c1-6-7-10-17-13(3)18-15-11-12(2)8-9-14(15)16(17,4)5/h6-7,12-15H,8-11H2,1-5H3/b7-6+/t12-,13+,14-,15-/m1/s1
InChIKeyYSRBTDFRVFVNNL-ODDHXFCVSA-N
MW251.41 g/mol
LogP3.82
Rot. Bonds2

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

(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 101079401) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-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-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID101079401
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC/C=C/CN1[C@H](C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C16H29NO/c1-6-7-10-17-13(3)18-15-11-12(2)8-9-14(15)16(17,4)5/h6-7,12-15H,8-11H2,1-5H3/b7-6+/t12-,13+,14-,15-/m1/s1
InChIKeyYSRBTDFRVFVNNL-ODDHXFCVSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-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-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 101079401) is (2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-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-[(E)-but-2-enyl]-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-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C/C=C/CN1[C@H](C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is YSRBTDFRVFVNNL-ODDHXFCVSA-N. The full InChI is InChI=1S/C16H29NO/c1-6-7-10-17-13(3)18-15-11-12(2)8-9-14(15)16(17,4)5/h6-7,12-15H,8-11H2,1-5H3/b7-6+/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 251.41 g/mol, XLogP of 3.82, 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-[(E)-but-2-enyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 101079401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).