methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate

C19H18O4 — CID 146652779

IUPACmethyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1cccc2ccccc12
InChIInChI=1S/C19H18O4/c1-22-19(21)18-16(20)11-12-23-17(18)10-9-14-7-4-6-13-5-2-3-8-15(13)14/h2-10,17-18H,11-12H2,1H3/b10-9+/t17-,18+/m1/s1
InChIKeyITENTBNEJXWYAP-UIVAWZFMSA-N
MW310.35 g/mol
LogP3.00
Rot. Bonds3

About methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate

methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate (PubChem CID 146652779) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate
PubChem CID146652779
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namemethyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1cccc2ccccc12
InChIInChI=1S/C19H18O4/c1-22-19(21)18-16(20)11-12-23-17(18)10-9-14-7-4-6-13-5-2-3-8-15(13)14/h2-10,17-18H,11-12H2,1H3/b10-9+/t17-,18+/m1/s1
InChIKeyITENTBNEJXWYAP-UIVAWZFMSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate (CID 146652779) is methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate is COC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1cccc2ccccc12.
What is the InChIKey of methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate?
The InChIKey is ITENTBNEJXWYAP-UIVAWZFMSA-N. The full InChI is InChI=1S/C19H18O4/c1-22-19(21)18-16(20)11-12-23-17(18)10-9-14-7-4-6-13-5-2-3-8-15(13)14/h2-10,17-18H,11-12H2,1H3/b10-9+/t17-,18+/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate?
methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 146652779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).