[(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate

C9H14O4 — CID 59076591

IUPAC[(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O4/c1-5-3-7(11)9(12)8(4-5)13-6(2)10/h3,7-9,11-12H,4H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyNJOSYNDKUAMMKX-IWSPIJDZSA-N
MW186.21 g/mol
LogP-0.01
Rot. Bonds1

About [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate

[(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate (PubChem CID 59076591) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate
PubChem CID59076591
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O4/c1-5-3-7(11)9(12)8(4-5)13-6(2)10/h3,7-9,11-12H,4H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyNJOSYNDKUAMMKX-IWSPIJDZSA-N
XLogP-0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.01
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 [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate (CID 59076591) is [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CC(C)=C[C@@H](O)[C@H]1O.
What is the InChIKey of [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is NJOSYNDKUAMMKX-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-3-7(11)9(12)8(4-5)13-6(2)10/h3,7-9,11-12H,4H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate?
[(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 186.21 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 59076591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).