2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol

C21H30O2 — CID 101157212

IUPAC2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol
SMILESCC1(C)C[C@H]2[C@H]1CC[C@]1(C)CCC[C@@]2(Oc2ccccc2O)C1
InChIInChI=1S/C21H30O2/c1-19(2)13-16-15(19)9-12-20(3)10-6-11-21(16,14-20)23-18-8-5-4-7-17(18)22/h4-5,7-8,15-16,22H,6,9-14H2,1-3H3/t15-,16+,20+,21-/m1/s1
InChIKeyNGKYFDOEIZWCNC-QMKUDKLTSA-N
MW314.47 g/mol
LogP5.55
Rot. Bonds2

About 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol

2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol (PubChem CID 101157212) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol.

Molecular Properties

Compound Name2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol
PubChem CID101157212
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol
SMILESCC1(C)C[C@H]2[C@H]1CC[C@]1(C)CCC[C@@]2(Oc2ccccc2O)C1
InChIInChI=1S/C21H30O2/c1-19(2)13-16-15(19)9-12-20(3)10-6-11-21(16,14-20)23-18-8-5-4-7-17(18)22/h4-5,7-8,15-16,22H,6,9-14H2,1-3H3/t15-,16+,20+,21-/m1/s1
InChIKeyNGKYFDOEIZWCNC-QMKUDKLTSA-N
XLogP5.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol?
The IUPAC name of 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol (CID 101157212) is 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol.
What is the SMILES notation for 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol?
The canonical SMILES for 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol is CC1(C)C[C@H]2[C@H]1CC[C@]1(C)CCC[C@@]2(Oc2ccccc2O)C1.
What is the InChIKey of 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol?
The InChIKey is NGKYFDOEIZWCNC-QMKUDKLTSA-N. The full InChI is InChI=1S/C21H30O2/c1-19(2)13-16-15(19)9-12-20(3)10-6-11-21(16,14-20)23-18-8-5-4-7-17(18)22/h4-5,7-8,15-16,22H,6,9-14H2,1-3H3/t15-,16+,20+,21-/m1/s1.
What are the key properties of 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol?
2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol has a molecular weight of 314.47 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl]oxy]phenol is sourced from PubChem (CID 101157212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).