[(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate

C16H24O6 — CID 170988645

IUPAC[(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCCC1=C(OC)[C@@](C)(O)C(=O)[C@](C)(OC(=O)[C@H](C)CC)C1=O
InChIInChI=1S/C16H24O6/c1-7-9(3)13(18)22-16(5)11(17)10(8-2)12(21-6)15(4,20)14(16)19/h9,20H,7-8H2,1-6H3/t9-,15-,16-/m1/s1
InChIKeyLPZRZEJTRVCQAN-FWGMWULZSA-N
MW312.36 g/mol
LogP1.55
Rot. Bonds5

About [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate

[(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (PubChem CID 170988645) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
PubChem CID170988645
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name[(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCCC1=C(OC)[C@@](C)(O)C(=O)[C@](C)(OC(=O)[C@H](C)CC)C1=O
InChIInChI=1S/C16H24O6/c1-7-9(3)13(18)22-16(5)11(17)10(8-2)12(21-6)15(4,20)14(16)19/h9,20H,7-8H2,1-6H3/t9-,15-,16-/m1/s1
InChIKeyLPZRZEJTRVCQAN-FWGMWULZSA-N
XLogP1.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (CID 170988645) is [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is CCC1=C(OC)[C@@](C)(O)C(=O)[C@](C)(OC(=O)[C@H](C)CC)C1=O.
What is the InChIKey of [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The InChIKey is LPZRZEJTRVCQAN-FWGMWULZSA-N. The full InChI is InChI=1S/C16H24O6/c1-7-9(3)13(18)22-16(5)11(17)10(8-2)12(21-6)15(4,20)14(16)19/h9,20H,7-8H2,1-6H3/t9-,15-,16-/m1/s1.
What are the key properties of [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
[(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate has a molecular weight of 312.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-ethyl-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 170988645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).