1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one

C15H26O2 — CID 101480424

IUPAC1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)C[C@H]1CC[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C15H26O2/c1-11(2)9-13(16)10-14-8-7-12-5-3-4-6-15(12)17-14/h11-12,14-15H,3-10H2,1-2H3/t12-,14+,15+/m0/s1
InChIKeyUUEDQIYRWGLWLW-NWANDNLSSA-N
MW238.37 g/mol
LogP3.73
Rot. Bonds4

About 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one

1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one (PubChem CID 101480424) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one
PubChem CID101480424
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)C[C@H]1CC[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C15H26O2/c1-11(2)9-13(16)10-14-8-7-12-5-3-4-6-15(12)17-14/h11-12,14-15H,3-10H2,1-2H3/t12-,14+,15+/m0/s1
InChIKeyUUEDQIYRWGLWLW-NWANDNLSSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one (CID 101480424) is 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one is CC(C)CC(=O)C[C@H]1CC[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one?
The InChIKey is UUEDQIYRWGLWLW-NWANDNLSSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(2)9-13(16)10-14-8-7-12-5-3-4-6-15(12)17-14/h11-12,14-15H,3-10H2,1-2H3/t12-,14+,15+/m0/s1.
What are the key properties of 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one?
1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one is sourced from PubChem (CID 101480424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).