2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile

C34H41NO — CID 10696068

IUPAC2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile
SMILESCC1=CC=C(O[C@@H]2[C@H](C(c3ccccc3)c3ccccc3)[C@H]3CC[C@]2(C)C3(C)C)C[C@@H]1C(C)(C)C#N
InChIInChI=1S/C34H41NO/c1-23-17-18-26(21-28(23)32(2,3)22-35)36-31-30(27-19-20-34(31,6)33(27,4)5)29(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-18,27-31H,19-21H2,1-6H3/t27-,28+,30+,31-,34+/m1/s1
InChIKeyRQXSUDJWOFXRAY-BEILRLPOSA-N
MW479.71 g/mol
LogP8.68
Rot. Bonds6

About 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile

2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile (PubChem CID 10696068) has the molecular formula C34H41NO and a molecular weight of 479.71 g/mol. Its IUPAC name is 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile
PubChem CID10696068
Molecular FormulaC34H41NO
Molecular Weight479.71 g/mol
Exact Mass479.32
IUPAC Name2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile
SMILESCC1=CC=C(O[C@@H]2[C@H](C(c3ccccc3)c3ccccc3)[C@H]3CC[C@]2(C)C3(C)C)C[C@@H]1C(C)(C)C#N
InChIInChI=1S/C34H41NO/c1-23-17-18-26(21-28(23)32(2,3)22-35)36-31-30(27-19-20-34(31,6)33(27,4)5)29(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-18,27-31H,19-21H2,1-6H3/t27-,28+,30+,31-,34+/m1/s1
InChIKeyRQXSUDJWOFXRAY-BEILRLPOSA-N
XLogP8.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile (CID 10696068) is 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile is CC1=CC=C(O[C@@H]2[C@H](C(c3ccccc3)c3ccccc3)[C@H]3CC[C@]2(C)C3(C)C)C[C@@H]1C(C)(C)C#N.
What is the InChIKey of 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile?
The InChIKey is RQXSUDJWOFXRAY-BEILRLPOSA-N. The full InChI is InChI=1S/C34H41NO/c1-23-17-18-26(21-28(23)32(2,3)22-35)36-31-30(27-19-20-34(31,6)33(27,4)5)29(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-18,27-31H,19-21H2,1-6H3/t27-,28+,30+,31-,34+/m1/s1.
What are the key properties of 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile?
2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile has a molecular weight of 479.71 g/mol, XLogP of 8.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-methylcyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 10696068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).