4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol

C18H26O — CID 76967262

IUPAC4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
SMILESCc1cc(O)c([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1C
InChIInChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m0/s1
InChIKeyRNRHMQWZFJXKLZ-JCKWVBRZSA-N
MW258.40 g/mol
LogP4.94
Rot. Bonds1

About 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol

4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol (PubChem CID 76967262) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol.

Molecular Properties

Compound Name4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
PubChem CID76967262
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
SMILESCc1cc(O)c([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1C
InChIInChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m0/s1
InChIKeyRNRHMQWZFJXKLZ-JCKWVBRZSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The IUPAC name of 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol (CID 76967262) is 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol.
What is the SMILES notation for 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The canonical SMILES for 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol is Cc1cc(O)c([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1C.
What is the InChIKey of 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The InChIKey is RNRHMQWZFJXKLZ-JCKWVBRZSA-N. The full InChI is InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m0/s1.
What are the key properties of 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol has a molecular weight of 258.40 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol is sourced from PubChem (CID 76967262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).