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

C14H25NO — CID 11172112

IUPAC(4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=CCN1CO[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C14H25NO/c1-5-8-15-10-16-13-9-11(2)6-7-12(13)14(15,3)4/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13-/m1/s1
InChIKeyIYDPLJWAIDXNGR-JHJVBQTASA-N
MW223.36 g/mol
LogP3.05
Rot. Bonds2

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

(4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 11172112) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID11172112
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=CCN1CO[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C14H25NO/c1-5-8-15-10-16-13-9-11(2)6-7-12(13)14(15,3)4/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13-/m1/s1
InChIKeyIYDPLJWAIDXNGR-JHJVBQTASA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-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 (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 11172112) is (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C=CCN1CO[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is IYDPLJWAIDXNGR-JHJVBQTASA-N. The full InChI is InChI=1S/C14H25NO/c1-5-8-15-10-16-13-9-11(2)6-7-12(13)14(15,3)4/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13-/m1/s1.
What are the key properties of (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 223.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 11172112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).