(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C26H26F2O3 — CID 123312251

IUPAC(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3cc(F)cc(F)c3)[C@@H]2C1=O
InChIInChI=1S/C26H26F2O3/c1-4-13-6-12(3)7-14(5-2)20(13)22-24(29)21-19-11-18(26(31-19)23(21)25(22)30)15-8-16(27)10-17(28)9-15/h6-10,18-19,21-23,26H,4-5,11H2,1-3H3/t18-,19-,21-,22?,23+,26+/m0/s1
InChIKeyPSURVWVRTPBYQA-JOOPMAATSA-N
MW424.49 g/mol
LogP4.82
Rot. Bonds4

About (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123312251) has the molecular formula C26H26F2O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123312251
Molecular FormulaC26H26F2O3
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3cc(F)cc(F)c3)[C@@H]2C1=O
InChIInChI=1S/C26H26F2O3/c1-4-13-6-12(3)7-14(5-2)20(13)22-24(29)21-19-11-18(26(31-19)23(21)25(22)30)15-8-16(27)10-17(28)9-15/h6-10,18-19,21-23,26H,4-5,11H2,1-3H3/t18-,19-,21-,22?,23+,26+/m0/s1
InChIKeyPSURVWVRTPBYQA-JOOPMAATSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123312251) is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3cc(F)cc(F)c3)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is PSURVWVRTPBYQA-JOOPMAATSA-N. The full InChI is InChI=1S/C26H26F2O3/c1-4-13-6-12(3)7-14(5-2)20(13)22-24(29)21-19-11-18(26(31-19)23(21)25(22)30)15-8-16(27)10-17(28)9-15/h6-10,18-19,21-23,26H,4-5,11H2,1-3H3/t18-,19-,21-,22?,23+,26+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 424.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123312251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).