ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate

C18H20O4 — CID 101429110

IUPACethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(C)O[C@H](c2ccccc2)[C@H](C)C1=O
InChIInChI=1S/C18H20O4/c1-4-21-16(19)11-10-15-13(3)22-18(12(2)17(15)20)14-8-6-5-7-9-14/h5-12,18H,4H2,1-3H3/b11-10+/t12-,18+/m1/s1
InChIKeyBHVMJCPHLUPANV-PLKCNYNGSA-N
MW300.35 g/mol
LogP3.36
Rot. Bonds4

About ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate

ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate (PubChem CID 101429110) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate
PubChem CID101429110
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Nameethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(C)O[C@H](c2ccccc2)[C@H](C)C1=O
InChIInChI=1S/C18H20O4/c1-4-21-16(19)11-10-15-13(3)22-18(12(2)17(15)20)14-8-6-5-7-9-14/h5-12,18H,4H2,1-3H3/b11-10+/t12-,18+/m1/s1
InChIKeyBHVMJCPHLUPANV-PLKCNYNGSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.36
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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Related Compounds

ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate
CID 139051050
ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
CID 102171774
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate (CID 101429110) is ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate is CCOC(=O)/C=C/C1=C(C)O[C@H](c2ccccc2)[C@H](C)C1=O.
What is the InChIKey of ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate?
The InChIKey is BHVMJCPHLUPANV-PLKCNYNGSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-21-16(19)11-10-15-13(3)22-18(12(2)17(15)20)14-8-6-5-7-9-14/h5-12,18H,4H2,1-3H3/b11-10+/t12-,18+/m1/s1.
What are the key properties of ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate has a molecular weight of 300.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3S)-3,6-dimethyl-4-oxo-2-phenyl-2,3-dihydropyran-5-yl]prop-2-enoate is sourced from PubChem (CID 101429110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).