[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate

C12H18O6 — CID 71462965

IUPAC[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate
SMILESCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H18O6/c1-3-4-17-9-5-8(6-18-7(2)13)10(14)12(16)11(9)15/h5,9,11-12,15-16H,3-4,6H2,1-2H3/t9-,11-,12-/m0/s1
InChIKeyQHUCXEKHHIKOAJ-DLOVCJGASA-N
MW258.27 g/mol
LogP-0.42
Rot. Bonds5

About [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate

[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate (PubChem CID 71462965) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate
PubChem CID71462965
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate
SMILESCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H18O6/c1-3-4-17-9-5-8(6-18-7(2)13)10(14)12(16)11(9)15/h5,9,11-12,15-16H,3-4,6H2,1-2H3/t9-,11-,12-/m0/s1
InChIKeyQHUCXEKHHIKOAJ-DLOVCJGASA-N
XLogP-0.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate (CID 71462965) is [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate is CCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate?
The InChIKey is QHUCXEKHHIKOAJ-DLOVCJGASA-N. The full InChI is InChI=1S/C12H18O6/c1-3-4-17-9-5-8(6-18-7(2)13)10(14)12(16)11(9)15/h5,9,11-12,15-16H,3-4,6H2,1-2H3/t9-,11-,12-/m0/s1.
What are the key properties of [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate?
[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate has a molecular weight of 258.27 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 71462965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).