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

C16H24O6 — CID 170988644

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

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

[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (PubChem CID 170988644) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
PubChem CID170988644
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)[C@](O)(CC)C1=O
InChIInChI=1S/C16H24O6/c1-7-9(3)13(18)22-15(5)11(17)10(4)12(21-6)16(20,8-2)14(15)19/h9,20H,7-8H2,1-6H3/t9-,15+,16-/m1/s1
InChIKeyRWRADMNIQYLNFM-JVZDSHEPSA-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 [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (CID 170988644) is [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)[C@](O)(CC)C1=O.
What is the InChIKey of [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The InChIKey is RWRADMNIQYLNFM-JVZDSHEPSA-N. The full InChI is InChI=1S/C16H24O6/c1-7-9(3)13(18)22-15(5)11(17)10(4)12(21-6)16(20,8-2)14(15)19/h9,20H,7-8H2,1-6H3/t9-,15+,16-/m1/s1.
What are the key properties of [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-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 [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 170988644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).