[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

C12H14O4 — CID 95480102

IUPAC[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C[C@H](O)[C@@H](O)C2
InChIInChI=1S/C12H14O4/c1-7(13)16-12-4-2-3-8-5-10(14)11(15)6-9(8)12/h2-4,10-11,14-15H,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyKJHALSUYGSKPQA-QWRGUYRKSA-N
MW222.24 g/mol
LogP0.43
Rot. Bonds1

About [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (PubChem CID 95480102) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
PubChem CID95480102
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C[C@H](O)[C@@H](O)C2
InChIInChI=1S/C12H14O4/c1-7(13)16-12-4-2-3-8-5-10(14)11(15)6-9(8)12/h2-4,10-11,14-15H,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyKJHALSUYGSKPQA-QWRGUYRKSA-N
XLogP0.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate 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 [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (CID 95480102) is [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is CC(=O)Oc1cccc2c1C[C@H](O)[C@@H](O)C2.
What is the InChIKey of [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is KJHALSUYGSKPQA-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(13)16-12-4-2-3-8-5-10(14)11(15)6-9(8)12/h2-4,10-11,14-15H,5-6H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 222.24 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 95480102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).