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

C17H27NO — CID 57341740

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=CCN1[C@H](C#CC)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C17H27NO/c1-6-8-16-18(11-7-2)17(4,5)14-10-9-13(3)12-15(14)19-16/h7,13-16H,2,9-12H2,1,3-5H3/t13-,14-,15-,16+/m1/s1
InChIKeySSBWKSHMKZJIPP-FPCVCCKLSA-N
MW261.41 g/mol
LogP3.44
Rot. Bonds2

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

(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 57341740) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID57341740
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=CCN1[C@H](C#CC)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C17H27NO/c1-6-8-16-18(11-7-2)17(4,5)14-10-9-13(3)12-15(14)19-16/h7,13-16H,2,9-12H2,1,3-5H3/t13-,14-,15-,16+/m1/s1
InChIKeySSBWKSHMKZJIPP-FPCVCCKLSA-N
XLogP3.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 57341740) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C=CCN1[C@H](C#CC)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is SSBWKSHMKZJIPP-FPCVCCKLSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-8-16-18(11-7-2)17(4,5)14-10-9-13(3)12-15(14)19-16/h7,13-16H,2,9-12H2,1,3-5H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 261.41 g/mol, XLogP of 3.44, 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)-4,4,7-trimethyl-3-prop-2-enyl-2-prop-1-ynyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 57341740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).