ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate

C18H22O5 — CID 138616018

IUPACethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2ccc(OC)cc2)CCCOC1=O
InChIInChI=1S/C18H22O5/c1-3-22-16(19)18(12-5-13-23-17(18)20)11-4-6-14-7-9-15(21-2)10-8-14/h4,6-10H,3,5,11-13H2,1-2H3/b6-4+/t18-/m0/s1
InChIKeyJUVWZXBNTPSCBZ-JXTAAOLFSA-N
MW318.37 g/mol
LogP2.98
Rot. Bonds6

About ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate

ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate (PubChem CID 138616018) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate
PubChem CID138616018
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2ccc(OC)cc2)CCCOC1=O
InChIInChI=1S/C18H22O5/c1-3-22-16(19)18(12-5-13-23-17(18)20)11-4-6-14-7-9-15(21-2)10-8-14/h4,6-10H,3,5,11-13H2,1-2H3/b6-4+/t18-/m0/s1
InChIKeyJUVWZXBNTPSCBZ-JXTAAOLFSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate (CID 138616018) is ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2ccc(OC)cc2)CCCOC1=O.
What is the InChIKey of ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate?
The InChIKey is JUVWZXBNTPSCBZ-JXTAAOLFSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-22-16(19)18(12-5-13-23-17(18)20)11-4-6-14-7-9-15(21-2)10-8-14/h4,6-10H,3,5,11-13H2,1-2H3/b6-4+/t18-/m0/s1.
What are the key properties of ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate?
ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate is sourced from PubChem (CID 138616018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).