4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol

C14H20O2 — CID 73057394

IUPAC4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol
SMILESOC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIInChI=1S/C14H20O2/c15-10-11-2-1-3-12(5-4-11)13-6-8-14(16)9-7-13/h6-9,11-12,15-16H,1-5,10H2/t11-,12+/m0/s1
InChIKeyTYZPZHWTUNATHL-NWDGAFQWSA-N
MW220.31 g/mol
LogP3.05
Rot. Bonds2

About 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol

4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol (PubChem CID 73057394) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol.

Molecular Properties

Compound Name4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol
PubChem CID73057394
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol
SMILESOC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIInChI=1S/C14H20O2/c15-10-11-2-1-3-12(5-4-11)13-6-8-14(16)9-7-13/h6-9,11-12,15-16H,1-5,10H2/t11-,12+/m0/s1
InChIKeyTYZPZHWTUNATHL-NWDGAFQWSA-N
XLogP3.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol?
The IUPAC name of 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol (CID 73057394) is 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol.
What is the SMILES notation for 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol?
The canonical SMILES for 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol is OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1.
What is the InChIKey of 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol?
The InChIKey is TYZPZHWTUNATHL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20O2/c15-10-11-2-1-3-12(5-4-11)13-6-8-14(16)9-7-13/h6-9,11-12,15-16H,1-5,10H2/t11-,12+/m0/s1.
What are the key properties of 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol?
4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol has a molecular weight of 220.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4S)-4-(hydroxymethyl)cycloheptyl]phenol is sourced from PubChem (CID 73057394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).