(3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole

C14H21NO — CID 138502049

IUPAC(3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole
SMILESCC1N[C@@H]2CC(C3=CCCCC3)=CCC2O1
InChIInChI=1S/C14H21NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h5,7,10,13-15H,2-4,6,8-9H2,1H3/t10?,13-,14?/m1/s1
InChIKeyYFUXEFRCGQZOOM-IWXRYERYSA-N
MW219.33 g/mol
LogP2.91
Rot. Bonds1

About (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole

(3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole (PubChem CID 138502049) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole.

Molecular Properties

Compound Name(3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole
PubChem CID138502049
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole
SMILESCC1N[C@@H]2CC(C3=CCCCC3)=CCC2O1
InChIInChI=1S/C14H21NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h5,7,10,13-15H,2-4,6,8-9H2,1H3/t10?,13-,14?/m1/s1
InChIKeyYFUXEFRCGQZOOM-IWXRYERYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole (CID 138502049) is (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole is CC1N[C@@H]2CC(C3=CCCCC3)=CCC2O1.
What is the InChIKey of (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole?
The InChIKey is YFUXEFRCGQZOOM-IWXRYERYSA-N. The full InChI is InChI=1S/C14H21NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h5,7,10,13-15H,2-4,6,8-9H2,1H3/t10?,13-,14?/m1/s1.
What are the key properties of (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole?
(3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole has a molecular weight of 219.33 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-(cyclohexen-1-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzoxazole is sourced from PubChem (CID 138502049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).