3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol

C13H16O2 — CID 92980858

IUPAC3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol
SMILESOc1cccc([C@@H]2C[C@H]3CC[C@@H]2C3)c1O
InChIInChI=1S/C13H16O2/c14-12-3-1-2-10(13(12)15)11-7-8-4-5-9(11)6-8/h1-3,8-9,11,14-15H,4-7H2/t8-,9+,11+/m0/s1
InChIKeyDWWJNUSFHLSDSW-IQJOONFLSA-N
MW204.27 g/mol
LogP3.00
Rot. Bonds1

About 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol

3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol (PubChem CID 92980858) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol
PubChem CID92980858
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol
SMILESOc1cccc([C@@H]2C[C@H]3CC[C@@H]2C3)c1O
InChIInChI=1S/C13H16O2/c14-12-3-1-2-10(13(12)15)11-7-8-4-5-9(11)6-8/h1-3,8-9,11,14-15H,4-7H2/t8-,9+,11+/m0/s1
InChIKeyDWWJNUSFHLSDSW-IQJOONFLSA-N
XLogP3.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid
CID 118566261
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol
CID 11870564
(1R,2R,4S)-2-(2-methylphenyl)bicyclo[2.2.1]heptane
CID 10397553
1-(2-bicyclo[2.2.1]heptanyl)-5-chloronaphthalene
CID 170648879
(1S,2S,4R)-2-(2-phenylphenyl)bicyclo[2.2.1]heptane
CID 16687687
2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane
CID 169322208
2-(2-bicyclo[2.2.1]heptanyl)-N-methylaniline
CID 86079692
3-(2-bicyclo[2.2.1]heptanyl)-1H-pyridin-2-one
CID 19748684
(1S,4R)-2-phenylbicyclo[2.2.1]heptane
CID 10965003
2-(2,4-dimethylphenyl)bicyclo[2.2.1]heptane
CID 15514590
2-[3-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813532
1-[2-(2-bicyclo[2.2.1]heptanyl)naphthalen-1-yl]ethanone
CID 122390793

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol?
The IUPAC name of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol (CID 92980858) is 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol is Oc1cccc([C@@H]2C[C@H]3CC[C@@H]2C3)c1O.
What is the InChIKey of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol?
The InChIKey is DWWJNUSFHLSDSW-IQJOONFLSA-N. The full InChI is InChI=1S/C13H16O2/c14-12-3-1-2-10(13(12)15)11-7-8-4-5-9(11)6-8/h1-3,8-9,11,14-15H,4-7H2/t8-,9+,11+/m0/s1.
What are the key properties of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol?
3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol has a molecular weight of 204.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol is sourced from PubChem (CID 92980858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).