methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate

C18H20O4 — CID 102173189

IUPACmethyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@H]1OC(=O)C=C1C(C)C
InChIInChI=1S/C18H20O4/c1-11(2)14-10-15(19)22-17(14)16(12(3)18(20)21-4)13-8-6-5-7-9-13/h5-11,16-17H,3H2,1-2,4H3/t16-,17-/m0/s1
InChIKeyILUAUYPKRLPNJK-IRXDYDNUSA-N
MW300.35 g/mol
LogP3.01
Rot. Bonds5

About methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate

methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate (PubChem CID 102173189) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate
PubChem CID102173189
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namemethyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@H]1OC(=O)C=C1C(C)C
InChIInChI=1S/C18H20O4/c1-11(2)14-10-15(19)22-17(14)16(12(3)18(20)21-4)13-8-6-5-7-9-13/h5-11,16-17H,3H2,1-2,4H3/t16-,17-/m0/s1
InChIKeyILUAUYPKRLPNJK-IRXDYDNUSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate (CID 102173189) is methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](c1ccccc1)[C@H]1OC(=O)C=C1C(C)C.
What is the InChIKey of methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate?
The InChIKey is ILUAUYPKRLPNJK-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H20O4/c1-11(2)14-10-15(19)22-17(14)16(12(3)18(20)21-4)13-8-6-5-7-9-13/h5-11,16-17H,3H2,1-2,4H3/t16-,17-/m0/s1.
What are the key properties of methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate?
methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate has a molecular weight of 300.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 102173189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).