[(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate

C10H14O6 — CID 56926705

IUPAC[(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate
SMILESCO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H14O6/c1-5(11)16-4-6-3-7(15-2)9(13)10(14)8(6)12/h3,7,9-10,13-14H,4H2,1-2H3/t7-,9+,10+/m1/s1
InChIKeyVIYYZYCLMFHOMO-JEZHCXPESA-N
MW230.22 g/mol
LogP-1.20
Rot. Bonds3

About [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate

[(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate (PubChem CID 56926705) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate
PubChem CID56926705
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name[(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate
SMILESCO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H14O6/c1-5(11)16-4-6-3-7(15-2)9(13)10(14)8(6)12/h3,7,9-10,13-14H,4H2,1-2H3/t7-,9+,10+/m1/s1
InChIKeyVIYYZYCLMFHOMO-JEZHCXPESA-N
XLogP-1.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate with MolForge

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Related Compounds

2-crotonyloxymethyl-(4R,5R,6R)-4,5,6-trihydroxycyclohex-2-enone
CID 6438556
Panepoxydone
CID 11148494
Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
Crotonic acid, (3-oxo-4,5,6-trihydroxy-1-cyclohexen-2-yl)methyl ester
CID 6435535
[(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-4-oxocyclohex-2-en-1-yl] acetate
CID 134154781
(+)-3,4-Anhydroshikimic acid methyl este
CID 339336
Panepoxydon
CID 10130519
5-Hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 13019118
Phyllostin
CID 24787304
Methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 3963765
Methyl Shikimate
CID 10773951
(4,5,6-Trihydroxy-3-oxocyclohexen-1-yl)methyl acetate
CID 73408140

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate (CID 56926705) is [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate is CO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate?
The InChIKey is VIYYZYCLMFHOMO-JEZHCXPESA-N. The full InChI is InChI=1S/C10H14O6/c1-5(11)16-4-6-3-7(15-2)9(13)10(14)8(6)12/h3,7,9-10,13-14H,4H2,1-2H3/t7-,9+,10+/m1/s1.
What are the key properties of [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate?
[(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate has a molecular weight of 230.22 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 56926705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).