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

C27H31NO7 — CID 73346517

IUPACmethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C27H31NO7/c1-16(10-12-19-24(30)23-20(15-35-27(23)32)17(2)25(19)33-3)11-13-22(29)28-21(26(31)34-4)14-18-8-6-5-7-9-18/h5-10,21,30H,11-15H2,1-4H3,(H,28,29)/b16-10+/t21-/m1/s1
InChIKeyXOGCDZNQHQHLMG-IGEMGIOYSA-N
MW481.55 g/mol
LogP3.55
Rot. Bonds10

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

methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate (PubChem CID 73346517) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate
PubChem CID73346517
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Namemethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C27H31NO7/c1-16(10-12-19-24(30)23-20(15-35-27(23)32)17(2)25(19)33-3)11-13-22(29)28-21(26(31)34-4)14-18-8-6-5-7-9-18/h5-10,21,30H,11-15H2,1-4H3,(H,28,29)/b16-10+/t21-/m1/s1
InChIKeyXOGCDZNQHQHLMG-IGEMGIOYSA-N
XLogP3.55
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate (CID 73346517) is methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate?
The InChIKey is XOGCDZNQHQHLMG-IGEMGIOYSA-N. The full InChI is InChI=1S/C27H31NO7/c1-16(10-12-19-24(30)23-20(15-35-27(23)32)17(2)25(19)33-3)11-13-22(29)28-21(26(31)34-4)14-18-8-6-5-7-9-18/h5-10,21,30H,11-15H2,1-4H3,(H,28,29)/b16-10+/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate has a molecular weight of 481.55 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 73346517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).