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

C19H32O6 — CID 56834911

IUPAC[(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate
SMILESCCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h12,16,18-19,22-23H,3-11,13H2,1-2H3/t16-,18-,19-/m0/s1
InChIKeyOVELKYFJTHHGDH-WDSOQIARSA-N
MW356.46 g/mol
LogP2.31
Rot. Bonds12

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

[(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate (PubChem CID 56834911) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate
PubChem CID56834911
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name[(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate
SMILESCCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h12,16,18-19,22-23H,3-11,13H2,1-2H3/t16-,18-,19-/m0/s1
InChIKeyOVELKYFJTHHGDH-WDSOQIARSA-N
XLogP2.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate (CID 56834911) is [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate is CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate?
The InChIKey is OVELKYFJTHHGDH-WDSOQIARSA-N. The full InChI is InChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h12,16,18-19,22-23H,3-11,13H2,1-2H3/t16-,18-,19-/m0/s1.
What are the key properties of [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate?
[(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate has a molecular weight of 356.46 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 56834911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).