(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C18H18O4 — CID 142381983

IUPAC(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC=CC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21
InChIInChI=1S/C18H18O4/c1-3-9-8-12-14-15(18(9)22-12)17(20)13(16(14)19)10-6-4-5-7-11(10)21-2/h3-7,9,12-15,18H,1,8H2,2H3/t9?,12?,13?,14-,15+,18?/m0/s1
InChIKeyCQCBEKLOEIJUBS-OWLWUXKDSA-N
MW298.34 g/mol
LogP2.14
Rot. Bonds3

About (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 142381983) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID142381983
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC=CC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21
InChIInChI=1S/C18H18O4/c1-3-9-8-12-14-15(18(9)22-12)17(20)13(16(14)19)10-6-4-5-7-11(10)21-2/h3-7,9,12-15,18H,1,8H2,2H3/t9?,12?,13?,14-,15+,18?/m0/s1
InChIKeyCQCBEKLOEIJUBS-OWLWUXKDSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 142381983) is (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is C=CC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21.
What is the InChIKey of (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CQCBEKLOEIJUBS-OWLWUXKDSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-9-8-12-14-15(18(9)22-12)17(20)13(16(14)19)10-6-4-5-7-11(10)21-2/h3-7,9,12-15,18H,1,8H2,2H3/t9?,12?,13?,14-,15+,18?/m0/s1.
What are the key properties of (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 298.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 142381983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).