[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate

C9H14O4 — CID 71416773

IUPAC[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H14O4/c1-6(10)13-5-7-3-2-4-8(11)9(7)12/h2,4,7-9,11-12H,3,5H2,1H3/t7-,8-,9+/m0/s1
InChIKeyXFFAHYGIUAHLHJ-XHNCKOQMSA-N
MW186.21 g/mol
LogP-0.15
Rot. Bonds2

About [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate

[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate (PubChem CID 71416773) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
PubChem CID71416773
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H14O4/c1-6(10)13-5-7-3-2-4-8(11)9(7)12/h2,4,7-9,11-12H,3,5H2,1H3/t7-,8-,9+/m0/s1
InChIKeyXFFAHYGIUAHLHJ-XHNCKOQMSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid
CID 16655648
Cladosporactone A
CID 156582492
(2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163103320
(1S,2S,5S,6S)-6-methyl-5,6-dihydroxycyclohexe-3-en-1,2-diyl diacetate
CID 100949799
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803161
[(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate
CID 131105302
methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate
CID 134890056
[(1S,4R,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 135026113
[(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 135026428
[(1S,4S,5S)-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 135043060
Speciosin M
CID 53260918
Speciosin O
CID 101798876

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate (CID 71416773) is [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@@H]1CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate?
The InChIKey is XFFAHYGIUAHLHJ-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(10)13-5-7-3-2-4-8(11)9(7)12/h2,4,7-9,11-12H,3,5H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate?
[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate has a molecular weight of 186.21 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 71416773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).