[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate

C18H30O6 — CID 156582478

IUPAC[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H]1C(=O)C=C(OC)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H30O6/c1-3-4-5-6-7-8-9-10-11-15(20)24-18-13(19)12-14(23-2)16(21)17(18)22/h12,16-18,21-22H,3-11H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyJKQXBDVSNBTUDS-KZNAEPCWSA-N
MW342.43 g/mol
LogP2.26
Rot. Bonds11

About [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate

[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate (PubChem CID 156582478) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate.

Molecular Properties

Compound Name[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate
PubChem CID156582478
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H]1C(=O)C=C(OC)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H30O6/c1-3-4-5-6-7-8-9-10-11-15(20)24-18-13(19)12-14(23-2)16(21)17(18)22/h12,16-18,21-22H,3-11H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyJKQXBDVSNBTUDS-KZNAEPCWSA-N
XLogP2.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.26
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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Related Compounds

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
cyclopropyl decanoate
CID 154321154
(1-hydroxy-2,5-dioxo-4-pentanoyloxypyrrolidin-3-yl) pentanoate
CID 22178419
[(Z)-[(3R,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-ylidene]methyl] hexanoate
CID 145328877
CID 136772805
CID 136772805
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate?
The IUPAC name of [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate (CID 156582478) is [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate.
What is the SMILES notation for [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate?
The canonical SMILES for [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate is CCCCCCCCCCC(=O)O[C@@H]1C(=O)C=C(OC)[C@@H](O)[C@H]1O.
What is the InChIKey of [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate?
The InChIKey is JKQXBDVSNBTUDS-KZNAEPCWSA-N. The full InChI is InChI=1S/C18H30O6/c1-3-4-5-6-7-8-9-10-11-15(20)24-18-13(19)12-14(23-2)16(21)17(18)22/h12,16-18,21-22H,3-11H2,1-2H3/t16-,17-,18-/m1/s1.
What are the key properties of [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate?
[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate has a molecular weight of 342.43 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] undecanoate is sourced from PubChem (CID 156582478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).