(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C22H22O4 — CID 123776086

IUPAC(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccoc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C22H22O4/c1-10-6-11(2)16(12(3)7-10)18-20(23)17-15-8-14(13-4-5-25-9-13)22(26-15)19(17)21(18)24/h4-7,9,14-15,17-19,22H,8H2,1-3H3/t14-,15-,17-,18?,19+,22+/m0/s1
InChIKeyQRCKGTNWZIXPCR-PSMCQDTFSA-N
MW350.41 g/mol
LogP3.63
Rot. Bonds2

About (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123776086) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123776086
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccoc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C22H22O4/c1-10-6-11(2)16(12(3)7-10)18-20(23)17-15-8-14(13-4-5-25-9-13)22(26-15)19(17)21(18)24/h4-7,9,14-15,17-19,22H,8H2,1-3H3/t14-,15-,17-,18?,19+,22+/m0/s1
InChIKeyQRCKGTNWZIXPCR-PSMCQDTFSA-N
XLogP3.63
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123776086) is (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccoc4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is QRCKGTNWZIXPCR-PSMCQDTFSA-N. The full InChI is InChI=1S/C22H22O4/c1-10-6-11(2)16(12(3)7-10)18-20(23)17-15-8-14(13-4-5-25-9-13)22(26-15)19(17)21(18)24/h4-7,9,14-15,17-19,22H,8H2,1-3H3/t14-,15-,17-,18?,19+,22+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 350.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123776086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).