(3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane

C30H40O5 — CID 167534586

IUPAC(3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane
SMILESC1CCOC1.CCCC[C@@]1(C)C[C@H](c2ccccc2)OC1=O.C[C@H]1C[C@H](c2ccccc2)OC1=O
InChIInChI=1S/C15H20O2.C11H12O2.C4H8O/c1-3-4-10-15(2)11-13(17-14(15)16)12-8-6-5-7-9-12;1-8-7-10(13-11(8)12)9-5-3-2-4-6-9;1-2-4-5-3-1/h5-9,13H,3-4,10-11H2,1-2H3;2-6,8,10H,7H2,1H3;1-4H2/t13-,15+;8-,10+;/m10./s1
InChIKeyAKEKGDWUSIPICE-MOHZDQOMSA-N
MW480.65 g/mol
LogP6.98
Rot. Bonds5

About (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane

(3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane (PubChem CID 167534586) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane.

Molecular Properties

Compound Name(3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane
PubChem CID167534586
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane
SMILESC1CCOC1.CCCC[C@@]1(C)C[C@H](c2ccccc2)OC1=O.C[C@H]1C[C@H](c2ccccc2)OC1=O
InChIInChI=1S/C15H20O2.C11H12O2.C4H8O/c1-3-4-10-15(2)11-13(17-14(15)16)12-8-6-5-7-9-12;1-8-7-10(13-11(8)12)9-5-3-2-4-6-9;1-2-4-5-3-1/h5-9,13H,3-4,10-11H2,1-2H3;2-6,8,10H,7H2,1H3;1-4H2/t13-,15+;8-,10+;/m10./s1
InChIKeyAKEKGDWUSIPICE-MOHZDQOMSA-N
XLogP6.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-butylphenyl)-5-phenyloxolan-2-one
CID 67810185
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
CID 125494033
3-oxo-N-[(3S)-2-oxo-5-phenyloxolan-3-yl]octanamide
CID 87959472
3-pentyl-6-phenyloxan-2-one
CID 21247942
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
ethylbenzene;hexane;oxolane
CID 86585711
(3R,5R)-3-amino-5-phenyloxolan-2-one
CID 12521195
(3S)-3-hydroxy-5-phenyloxolan-2-one
CID 46197935
(3R,5R)-3-hydroxy-5-phenyloxolan-2-one
CID 11665488
3-chloro-5-phenyloxolan-2-one
CID 3018341
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
(5R)-5-[4-(4-chlorophenyl)phenyl]-3-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 153230998

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane?
The IUPAC name of (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane (CID 167534586) is (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane.
What is the SMILES notation for (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane?
The canonical SMILES for (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane is C1CCOC1.CCCC[C@@]1(C)C[C@H](c2ccccc2)OC1=O.C[C@H]1C[C@H](c2ccccc2)OC1=O.
What is the InChIKey of (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane?
The InChIKey is AKEKGDWUSIPICE-MOHZDQOMSA-N. The full InChI is InChI=1S/C15H20O2.C11H12O2.C4H8O/c1-3-4-10-15(2)11-13(17-14(15)16)12-8-6-5-7-9-12;1-8-7-10(13-11(8)12)9-5-3-2-4-6-9;1-2-4-5-3-1/h5-9,13H,3-4,10-11H2,1-2H3;2-6,8,10H,7H2,1H3;1-4H2/t13-,15+;8-,10+;/m10./s1.
What are the key properties of (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane?
(3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane has a molecular weight of 480.65 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-butyl-3-methyl-5-phenyloxolan-2-one;(3S,5R)-3-methyl-5-phenyloxolan-2-one;oxolane is sourced from PubChem (CID 167534586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).