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

C27H27NO3 — CID 143758916

IUPAC3-[(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
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C3OC(CC3c3cccc(C#N)c3)[C@@H]2C1=O
InChIInChI=1S/C27H27NO3/c1-4-16-9-14(3)10-17(5-2)21(16)23-25(29)22-20-12-19(27(31-20)24(22)26(23)30)18-8-6-7-15(11-18)13-28/h6-11,19-20,22,24,27,30H,4-5,12H2,1-3H3/t19?,20?,22-,24+,27?/m0/s1
InChIKeyDBDKLNSUFBHMBL-WLYTVSSVSA-N
MW413.52 g/mol
LogP5.03
Rot. Bonds4

About 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

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 (PubChem CID 143758916) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID143758916
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name3-[(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
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C3OC(CC3c3cccc(C#N)c3)[C@@H]2C1=O
InChIInChI=1S/C27H27NO3/c1-4-16-9-14(3)10-17(5-2)21(16)23-25(29)22-20-12-19(27(31-20)24(22)26(23)30)18-8-6-7-15(11-18)13-28/h6-11,19-20,22,24,27,30H,4-5,12H2,1-3H3/t19?,20?,22-,24+,27?/m0/s1
InChIKeyDBDKLNSUFBHMBL-WLYTVSSVSA-N
XLogP5.03
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C3OC(CC3c3cccc(C#N)c3)[C@@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is DBDKLNSUFBHMBL-WLYTVSSVSA-N. The full InChI is InChI=1S/C27H27NO3/c1-4-16-9-14(3)10-17(5-2)21(16)23-25(29)22-20-12-19(27(31-20)24(22)26(23)30)18-8-6-7-15(11-18)13-28/h6-11,19-20,22,24,27,30H,4-5,12H2,1-3H3/t19?,20?,22-,24+,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 413.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143758916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).