(4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one

C15H20O3 — CID 11096948

IUPAC(4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one
SMILESC[C@@H]1CCC[C@H](OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C15H20O3/c1-12-6-5-9-14(10-15(16)18-12)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14+/m1/s1
InChIKeyMXKDHOORSHSGEN-OCCSQVGLSA-N
MW248.32 g/mol
LogP3.08
Rot. Bonds3

About (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one

(4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one (PubChem CID 11096948) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one.

Molecular Properties

Compound Name(4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one
PubChem CID11096948
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one
SMILESC[C@@H]1CCC[C@H](OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C15H20O3/c1-12-6-5-9-14(10-15(16)18-12)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14+/m1/s1
InChIKeyMXKDHOORSHSGEN-OCCSQVGLSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-phenylglycidate
CID 8469
1-Phenylethyl propionate
CID 8432
Benzyl hexanoate
CID 23367
1-Phenylethyl Acetate
CID 62341
Benzyl acetoacetate
CID 142266
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584
1-Phenylpropyl butyrate
CID 61447
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246

Frequently Asked Questions

What is the IUPAC name of (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one?
The IUPAC name of (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one (CID 11096948) is (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one.
What is the SMILES notation for (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one?
The canonical SMILES for (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one is C[C@@H]1CCC[C@H](OCc2ccccc2)CC(=O)O1.
What is the InChIKey of (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one?
The InChIKey is MXKDHOORSHSGEN-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H20O3/c1-12-6-5-9-14(10-15(16)18-12)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one?
(4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one has a molecular weight of 248.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-8-methyl-4-phenylmethoxyoxocan-2-one is sourced from PubChem (CID 11096948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).