(1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C22H28O4 — CID 123794928

IUPAC(1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@H]2[C@@H]3CC[C@@](COC)(O3)[C@H]2C1=O
InChIInChI=1S/C22H28O4/c1-5-13-9-12(3)10-14(6-2)16(13)18-20(23)17-15-7-8-22(26-15,11-25-4)19(17)21(18)24/h9-10,15,17-19H,5-8,11H2,1-4H3/t15-,17-,18?,19+,22-/m0/s1
InChIKeyMMENOJOVRDIAQJ-OHTGRWAXSA-N
MW356.46 g/mol
LogP3.17
Rot. Bonds5

About (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123794928) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123794928
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@H]2[C@@H]3CC[C@@](COC)(O3)[C@H]2C1=O
InChIInChI=1S/C22H28O4/c1-5-13-9-12(3)10-14(6-2)16(13)18-20(23)17-15-7-8-22(26-15,11-25-4)19(17)21(18)24/h9-10,15,17-19H,5-8,11H2,1-4H3/t15-,17-,18?,19+,22-/m0/s1
InChIKeyMMENOJOVRDIAQJ-OHTGRWAXSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.17
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 (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123794928) is (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1cc(C)cc(CC)c1C1C(=O)[C@H]2[C@@H]3CC[C@@](COC)(O3)[C@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is MMENOJOVRDIAQJ-OHTGRWAXSA-N. The full InChI is InChI=1S/C22H28O4/c1-5-13-9-12(3)10-14(6-2)16(13)18-20(23)17-15-7-8-22(26-15,11-25-4)19(17)21(18)24/h9-10,15,17-19H,5-8,11H2,1-4H3/t15-,17-,18?,19+,22-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 356.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123794928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).