[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate

C27H32O6 — CID 10479029

IUPAC[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
SMILESCOc1cc(OC)cc(C(OC(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(=O)c2ccccc2)c1
InChIInChI=1S/C27H32O6/c1-26(2)19-11-12-27(26,3)22(15-19)32-25(29)33-24(23(28)17-9-7-6-8-10-17)18-13-20(30-4)16-21(14-18)31-5/h6-10,13-14,16,19,22,24H,11-12,15H2,1-5H3/t19-,22-,24?,27+/m1/s1
InChIKeyRYUFHAXEGFSDRD-NRKACYSOSA-N
MW452.55 g/mol
LogP6.00
Rot. Bonds7

About [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate

[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate (PubChem CID 10479029) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
PubChem CID10479029
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
SMILESCOc1cc(OC)cc(C(OC(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(=O)c2ccccc2)c1
InChIInChI=1S/C27H32O6/c1-26(2)19-11-12-27(26,3)22(15-19)32-25(29)33-24(23(28)17-9-7-6-8-10-17)18-13-20(30-4)16-21(14-18)31-5/h6-10,13-14,16,19,22,24H,11-12,15H2,1-5H3/t19-,22-,24?,27+/m1/s1
InChIKeyRYUFHAXEGFSDRD-NRKACYSOSA-N
XLogP6.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate?
The IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate (CID 10479029) is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate.
What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate?
The canonical SMILES for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate is COc1cc(OC)cc(C(OC(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(=O)c2ccccc2)c1.
What is the InChIKey of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate?
The InChIKey is RYUFHAXEGFSDRD-NRKACYSOSA-N. The full InChI is InChI=1S/C27H32O6/c1-26(2)19-11-12-27(26,3)22(15-19)32-25(29)33-24(23(28)17-9-7-6-8-10-17)18-13-20(30-4)16-21(14-18)31-5/h6-10,13-14,16,19,22,24H,11-12,15H2,1-5H3/t19-,22-,24?,27+/m1/s1.
What are the key properties of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate?
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate has a molecular weight of 452.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate is sourced from PubChem (CID 10479029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).