(4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one

C19H27NO3 — CID 683470

IUPAC(4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one
SMILESCC(C)=CCC[C@@]1(C)OC(=O)N(CCc2ccccc2)[C@@]1(C)O
InChIInChI=1S/C19H27NO3/c1-15(2)9-8-13-18(3)19(4,22)20(17(21)23-18)14-12-16-10-6-5-7-11-16/h5-7,9-11,22H,8,12-14H2,1-4H3/t18-,19+/m1/s1
InChIKeyKRGZVMNZSNHJRZ-MOPGFXCFSA-N
MW317.43 g/mol
LogP3.89
Rot. Bonds6

About (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one

(4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one (PubChem CID 683470) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one
PubChem CID683470
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one
SMILESCC(C)=CCC[C@@]1(C)OC(=O)N(CCc2ccccc2)[C@@]1(C)O
InChIInChI=1S/C19H27NO3/c1-15(2)9-8-13-18(3)19(4,22)20(17(21)23-18)14-12-16-10-6-5-7-11-16/h5-7,9-11,22H,8,12-14H2,1-4H3/t18-,19+/m1/s1
InChIKeyKRGZVMNZSNHJRZ-MOPGFXCFSA-N
XLogP3.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-2-oxo-1,3-oxazolidin-3-yl]butanoic acid
CID 3385125
(4S,5S)-3-ethyl-4-hydroxy-4,5-dimethyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 718145
3-[4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-2-oxo-1,3-oxazolidin-3-yl]propanoate
CID 5033571
2-[(4S,5S)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-2-oxo-1,3-oxazolidin-3-yl]acetate
CID 1384032
2-[(4R,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-2-oxo-1,3-oxazolidin-3-yl]acetate
CID 1384038
(4R,5R)-3-[2-(1-adamantyloxy)ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-1,3-oxazolidin-2-one
CID 7119710
(4S,5R)-4-hydroxy-4,5-dimethyl-3-(2-phenylethyl)-5-pyridin-3-yl-1,3-oxazolidin-2-one
CID 7327761
2-(5-benzyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)acetate
CID 5128608
(3S)-3-methyl-4-(4-methylpent-3-enyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 165428608
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
3-(5-ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-fluorophenyl)propanamide
CID 5305223
1-(2-phenylethyl)-3-propan-2-ylidenepyrrolidin-2-one
CID 102467762

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one (CID 683470) is (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one is CC(C)=CCC[C@@]1(C)OC(=O)N(CCc2ccccc2)[C@@]1(C)O.
What is the InChIKey of (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one?
The InChIKey is KRGZVMNZSNHJRZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H27NO3/c1-15(2)9-8-13-18(3)19(4,22)20(17(21)23-18)14-12-16-10-6-5-7-11-16/h5-7,9-11,22H,8,12-14H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one?
(4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one has a molecular weight of 317.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 683470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).