[(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate

C8H12O4 — CID 135026113

IUPAC[(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H12O4/c1-5(9)12-6-2-3-7(10)8(11)4-6/h2-3,6-8,10-11H,4H2,1H3/t6-,7-,8+/m1/s1
InChIKeyOZNORFIUMRCRBA-PRJMDXOYSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds1

About [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate

[(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate (PubChem CID 135026113) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate
PubChem CID135026113
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H12O4/c1-5(9)12-6-2-3-7(10)8(11)4-6/h2-3,6-8,10-11H,4H2,1H3/t6-,7-,8+/m1/s1
InChIKeyOZNORFIUMRCRBA-PRJMDXOYSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate (CID 135026113) is [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate?
The InChIKey is OZNORFIUMRCRBA-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(9)12-6-2-3-7(10)8(11)4-6/h2-3,6-8,10-11H,4H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate?
[(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate has a molecular weight of 172.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 135026113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).