4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol

C21H24O3 — CID 142710940

IUPAC4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol
SMILESCC(C)=CCc1c([C@H]2CCc3ccc(O)cc3C2)ccc(O)c1O
InChIInChI=1S/C21H24O3/c1-13(2)3-8-19-18(9-10-20(23)21(19)24)15-5-4-14-6-7-17(22)12-16(14)11-15/h3,6-7,9-10,12,15,22-24H,4-5,8,11H2,1-2H3/t15-/m0/s1
InChIKeyBINNVDAREOTNTC-HNNXBMFYSA-N
MW324.42 g/mol
LogP4.58
Rot. Bonds3

About 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol

4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol (PubChem CID 142710940) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol
PubChem CID142710940
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol
SMILESCC(C)=CCc1c([C@H]2CCc3ccc(O)cc3C2)ccc(O)c1O
InChIInChI=1S/C21H24O3/c1-13(2)3-8-19-18(9-10-20(23)21(19)24)15-5-4-14-6-7-17(22)12-16(14)11-15/h3,6-7,9-10,12,15,22-24H,4-5,8,11H2,1-2H3/t15-/m0/s1
InChIKeyBINNVDAREOTNTC-HNNXBMFYSA-N
XLogP4.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol?
The IUPAC name of 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol (CID 142710940) is 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol.
What is the SMILES notation for 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol?
The canonical SMILES for 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol is CC(C)=CCc1c([C@H]2CCc3ccc(O)cc3C2)ccc(O)c1O.
What is the InChIKey of 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol?
The InChIKey is BINNVDAREOTNTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24O3/c1-13(2)3-8-19-18(9-10-20(23)21(19)24)15-5-4-14-6-7-17(22)12-16(14)11-15/h3,6-7,9-10,12,15,22-24H,4-5,8,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol?
4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol has a molecular weight of 324.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol is sourced from PubChem (CID 142710940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).