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

C15H27NO2 — CID 12966631

IUPAC[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol
SMILESC=CCN1[C@H](CO)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C15H27NO2/c1-5-8-16-14(10-17)18-13-9-11(2)6-7-12(13)15(16,3)4/h5,11-14,17H,1,6-10H2,2-4H3/t11-,12-,13-,14+/m1/s1
InChIKeyQEZKHYFESXPWHK-SYQHCUMBSA-N
MW253.39 g/mol
LogP2.41
Rot. Bonds3

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

[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol (PubChem CID 12966631) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol
PubChem CID12966631
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol
SMILESC=CCN1[C@H](CO)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C15H27NO2/c1-5-8-16-14(10-17)18-13-9-11(2)6-7-12(13)15(16,3)4/h5,11-14,17H,1,6-10H2,2-4H3/t11-,12-,13-,14+/m1/s1
InChIKeyQEZKHYFESXPWHK-SYQHCUMBSA-N
XLogP2.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol with MolForge

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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-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol?
The IUPAC name of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol (CID 12966631) is [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol.
What is the SMILES notation for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol?
The canonical SMILES for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol is C=CCN1[C@H](CO)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-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol?
The InChIKey is QEZKHYFESXPWHK-SYQHCUMBSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-8-16-14(10-17)18-13-9-11(2)6-7-12(13)15(16,3)4/h5,11-14,17H,1,6-10H2,2-4H3/t11-,12-,13-,14+/m1/s1.
What are the key properties of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol?
[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol has a molecular weight of 253.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol is sourced from PubChem (CID 12966631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).