dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate

C24H31NO9 — CID 73348003

IUPACdimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC
InChIInChI=1S/C24H31NO9/c1-13(7-10-18(26)25-17(23(29)33-5)9-11-19(27)31-3)6-8-15-21(28)20-16(12-34-24(20)30)14(2)22(15)32-4/h6,17,28H,7-12H2,1-5H3,(H,25,26)/b13-6+/t17-/m1/s1
InChIKeyJIGWWYNRPONYMR-JIOITTSWSA-N
MW477.51 g/mol
LogP2.26
Rot. Bonds11

About dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate

dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate (PubChem CID 73348003) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate
PubChem CID73348003
Molecular FormulaC24H31NO9
Molecular Weight477.51 g/mol
Exact Mass477.20
IUPAC Namedimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC
InChIInChI=1S/C24H31NO9/c1-13(7-10-18(26)25-17(23(29)33-5)9-11-19(27)31-3)6-8-15-21(28)20-16(12-34-24(20)30)14(2)22(15)32-4/h6,17,28H,7-12H2,1-5H3,(H,25,26)/b13-6+/t17-/m1/s1
InChIKeyJIGWWYNRPONYMR-JIOITTSWSA-N
XLogP2.26
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate (CID 73348003) is dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate is COC(=O)CC[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate?
The InChIKey is JIGWWYNRPONYMR-JIOITTSWSA-N. The full InChI is InChI=1S/C24H31NO9/c1-13(7-10-18(26)25-17(23(29)33-5)9-11-19(27)31-3)6-8-15-21(28)20-16(12-34-24(20)30)14(2)22(15)32-4/h6,17,28H,7-12H2,1-5H3,(H,25,26)/b13-6+/t17-/m1/s1.
What are the key properties of dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate?
dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate has a molecular weight of 477.51 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate is sourced from PubChem (CID 73348003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).