4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol

C21H24O2 — CID 67890374

IUPAC4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol
SMILESCc1cc(C2C[C@@H]3C[C@H]2C[C@H]3c2ccc(O)c(C)c2)ccc1O
InChIInChI=1S/C21H24O2/c1-12-7-14(3-5-20(12)22)18-10-17-9-16(18)11-19(17)15-4-6-21(23)13(2)8-15/h3-8,16-19,22-23H,9-11H2,1-2H3/t16-,17-,18-,19?/m0/s1
InChIKeyOPNXZUYRECVLFZ-CMIFXSJHSA-N
MW308.42 g/mol
LogP5.01
Rot. Bonds2

About 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol

4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol (PubChem CID 67890374) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol
PubChem CID67890374
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol
SMILESCc1cc(C2C[C@@H]3C[C@H]2C[C@H]3c2ccc(O)c(C)c2)ccc1O
InChIInChI=1S/C21H24O2/c1-12-7-14(3-5-20(12)22)18-10-17-9-16(18)11-19(17)15-4-6-21(23)13(2)8-15/h3-8,16-19,22-23H,9-11H2,1-2H3/t16-,17-,18-,19?/m0/s1
InChIKeyOPNXZUYRECVLFZ-CMIFXSJHSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol?
The IUPAC name of 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol (CID 67890374) is 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol.
What is the SMILES notation for 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol?
The canonical SMILES for 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol is Cc1cc(C2C[C@@H]3C[C@H]2C[C@H]3c2ccc(O)c(C)c2)ccc1O.
What is the InChIKey of 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol?
The InChIKey is OPNXZUYRECVLFZ-CMIFXSJHSA-N. The full InChI is InChI=1S/C21H24O2/c1-12-7-14(3-5-20(12)22)18-10-17-9-16(18)11-19(17)15-4-6-21(23)13(2)8-15/h3-8,16-19,22-23H,9-11H2,1-2H3/t16-,17-,18-,19?/m0/s1.
What are the key properties of 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol?
4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol has a molecular weight of 308.42 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S,5R)-5-(4-hydroxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenol is sourced from PubChem (CID 67890374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).