[(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate

C19H26O7 — CID 131753122

IUPAC[(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(C1=C(C)C(O)OC1=O)C1(C)C(=O)CCC(O)C1C
InChIInChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6-
InChIKeyJNKNAUQBPPWDQQ-TWGQIWQCSA-N
MW366.41 g/mol
LogP1.42
Rot. Bonds4

About [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate

[(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate (PubChem CID 131753122) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate
PubChem CID131753122
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(C1=C(C)C(O)OC1=O)C1(C)C(=O)CCC(O)C1C
InChIInChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6-
InChIKeyJNKNAUQBPPWDQQ-TWGQIWQCSA-N
XLogP1.42
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate (CID 131753122) is [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC(C1=C(C)C(O)OC1=O)C1(C)C(=O)CCC(O)C1C.
What is the InChIKey of [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate?
The InChIKey is JNKNAUQBPPWDQQ-TWGQIWQCSA-N. The full InChI is InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6-.
What are the key properties of [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate?
[(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate has a molecular weight of 366.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 131753122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).