(5S)-5-methyl-6-phenylhexan-2-one;oxolane

C17H26O2 — CID 90875451

IUPAC(5S)-5-methyl-6-phenylhexan-2-one;oxolane
SMILESC1CCOC1.CC(=O)CC[C@H](C)Cc1ccccc1
InChIInChI=1S/C13H18O.C4H8O/c1-11(8-9-12(2)14)10-13-6-4-3-5-7-13;1-2-4-5-3-1/h3-7,11H,8-10H2,1-2H3;1-4H2/t11-;/m0./s1
InChIKeyDBBQHBUOUMXWDB-MERQFXBCSA-N
MW262.39 g/mol
LogP4.03
Rot. Bonds5

About (5S)-5-methyl-6-phenylhexan-2-one;oxolane

(5S)-5-methyl-6-phenylhexan-2-one;oxolane (PubChem CID 90875451) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (5S)-5-methyl-6-phenylhexan-2-one;oxolane.

Molecular Properties

Compound Name(5S)-5-methyl-6-phenylhexan-2-one;oxolane
PubChem CID90875451
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(5S)-5-methyl-6-phenylhexan-2-one;oxolane
SMILESC1CCOC1.CC(=O)CC[C@H](C)Cc1ccccc1
InChIInChI=1S/C13H18O.C4H8O/c1-11(8-9-12(2)14)10-13-6-4-3-5-7-13;1-2-4-5-3-1/h3-7,11H,8-10H2,1-2H3;1-4H2/t11-;/m0./s1
InChIKeyDBBQHBUOUMXWDB-MERQFXBCSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
5-amino-6-phenylhexan-2-one
CID 90094782
5,6-diphenylhexan-2-one
CID 134938963
ethane;2-methylbutane;bis(5-methylhexan-2-one);2-methylpropylbenzene
CID 159839269
oxane;3-phenylpropanoic acid
CID 175586375
butan-2-one;oxolane;toluene
CID 172857535
5-morpholin-4-yl-5-phenylpentan-2-one
CID 67114614
CID 158913591
CID 158913591
fluoro 5-methyl-6-phenylhexanoate
CID 174615572
1-(2-methyl-3-phenylpropyl)-3-(oxan-4-yl)urea
CID 110608624
(5R)-5-methyl-N,6-diphenylhexanamide
CID 102237947
benzoic acid;oxane
CID 158907979

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-6-phenylhexan-2-one;oxolane?
The IUPAC name of (5S)-5-methyl-6-phenylhexan-2-one;oxolane (CID 90875451) is (5S)-5-methyl-6-phenylhexan-2-one;oxolane.
What is the SMILES notation for (5S)-5-methyl-6-phenylhexan-2-one;oxolane?
The canonical SMILES for (5S)-5-methyl-6-phenylhexan-2-one;oxolane is C1CCOC1.CC(=O)CC[C@H](C)Cc1ccccc1.
What is the InChIKey of (5S)-5-methyl-6-phenylhexan-2-one;oxolane?
The InChIKey is DBBQHBUOUMXWDB-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18O.C4H8O/c1-11(8-9-12(2)14)10-13-6-4-3-5-7-13;1-2-4-5-3-1/h3-7,11H,8-10H2,1-2H3;1-4H2/t11-;/m0./s1.
What are the key properties of (5S)-5-methyl-6-phenylhexan-2-one;oxolane?
(5S)-5-methyl-6-phenylhexan-2-one;oxolane has a molecular weight of 262.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-6-phenylhexan-2-one;oxolane is sourced from PubChem (CID 90875451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).