methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate

C18H22O4 — CID 100968393

IUPACmethyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate
SMILESCC[C@H](Cc1ccccc1)[C@@H]1OC(=O)C=C(C)[C@@H]1C(=O)OC
InChIInChI=1S/C18H22O4/c1-4-14(11-13-8-6-5-7-9-13)17-16(18(20)21-3)12(2)10-15(19)22-17/h5-10,14,16-17H,4,11H2,1-3H3/t14-,16+,17+/m1/s1
InChIKeyDEBJFNWPDIWNAQ-PVAVHDDUSA-N
MW302.37 g/mol
LogP2.92
Rot. Bonds5

About methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate

methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate (PubChem CID 100968393) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate
PubChem CID100968393
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namemethyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate
SMILESCC[C@H](Cc1ccccc1)[C@@H]1OC(=O)C=C(C)[C@@H]1C(=O)OC
InChIInChI=1S/C18H22O4/c1-4-14(11-13-8-6-5-7-9-13)17-16(18(20)21-3)12(2)10-15(19)22-17/h5-10,14,16-17H,4,11H2,1-3H3/t14-,16+,17+/m1/s1
InChIKeyDEBJFNWPDIWNAQ-PVAVHDDUSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate?
The IUPAC name of methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate (CID 100968393) is methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate is CC[C@H](Cc1ccccc1)[C@@H]1OC(=O)C=C(C)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate?
The InChIKey is DEBJFNWPDIWNAQ-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H22O4/c1-4-14(11-13-8-6-5-7-9-13)17-16(18(20)21-3)12(2)10-15(19)22-17/h5-10,14,16-17H,4,11H2,1-3H3/t14-,16+,17+/m1/s1.
What are the key properties of methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate?
methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate is sourced from PubChem (CID 100968393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).