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

C27H29FO3 — CID 123870566

IUPAC(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-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]3c3ccc(C)c(F)c3)[C@@H]2C1=O
InChIInChI=1S/C27H29FO3/c1-5-15-9-13(3)10-16(6-2)21(15)23-25(29)22-20-12-18(27(31-20)24(22)26(23)30)17-8-7-14(4)19(28)11-17/h7-11,18,20,22-24,27H,5-6,12H2,1-4H3/t18-,20-,22-,23?,24+,27+/m0/s1
InChIKeyKDRALUOAILXZSS-VHZHKDSPSA-N
MW420.52 g/mol
LogP4.99
Rot. Bonds4

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

(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123870566) has the molecular formula C27H29FO3 and a molecular weight of 420.52 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123870566
Molecular FormulaC27H29FO3
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-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]3c3ccc(C)c(F)c3)[C@@H]2C1=O
InChIInChI=1S/C27H29FO3/c1-5-15-9-13(3)10-16(6-2)21(15)23-25(29)22-20-12-18(27(31-20)24(22)26(23)30)17-8-7-14(4)19(28)11-17/h7-11,18,20,22-24,27H,5-6,12H2,1-4H3/t18-,20-,22-,23?,24+,27+/m0/s1
InChIKeyKDRALUOAILXZSS-VHZHKDSPSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,6R)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758810
(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123603624
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123719235
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123776592
(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
(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123948849
(1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123505115
(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758896
(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758814
(2R,6S,8R)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758769
3-[(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]benzonitrile
CID 143758916
carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 158937411

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123870566) is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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]3c3ccc(C)c(F)c3)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KDRALUOAILXZSS-VHZHKDSPSA-N. The full InChI is InChI=1S/C27H29FO3/c1-5-15-9-13(3)10-16(6-2)21(15)23-25(29)22-20-12-18(27(31-20)24(22)26(23)30)17-8-7-14(4)19(28)11-17/h7-11,18,20,22-24,27H,5-6,12H2,1-4H3/t18-,20-,22-,23?,24+,27+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 420.52 g/mol, XLogP of 4.99, 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-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123870566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).