4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate

C13H18O6 — CID 170988424

IUPAC4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)O[C@]1(C)C(=O)C=C(C)C[C@H]1O
InChIInChI=1S/C13H18O6/c1-8-6-9(14)13(2,10(15)7-8)19-12(17)5-4-11(16)18-3/h6,10,15H,4-5,7H2,1-3H3/t10-,13-/m1/s1
InChIKeyGNMPLHLTDZLUKY-ZWNOBZJWSA-N
MW270.28 g/mol
LogP0.52
Rot. Bonds4

About 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate

4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate (PubChem CID 170988424) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate
PubChem CID170988424
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)O[C@]1(C)C(=O)C=C(C)C[C@H]1O
InChIInChI=1S/C13H18O6/c1-8-6-9(14)13(2,10(15)7-8)19-12(17)5-4-11(16)18-3/h6,10,15H,4-5,7H2,1-3H3/t10-,13-/m1/s1
InChIKeyGNMPLHLTDZLUKY-ZWNOBZJWSA-N
XLogP0.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate (CID 170988424) is 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate is COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C(C)C[C@H]1O.
What is the InChIKey of 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate?
The InChIKey is GNMPLHLTDZLUKY-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18O6/c1-8-6-9(14)13(2,10(15)7-8)19-12(17)5-4-11(16)18-3/h6,10,15H,4-5,7H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate?
4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate has a molecular weight of 270.28 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,6R)-6-hydroxy-1,4-dimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate is sourced from PubChem (CID 170988424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).