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

C23H31NO7 — CID 72945350

IUPACmethyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)C
InChIInChI=1S/C23H31NO7/c1-12(2)19(23(28)30-6)24-17(25)10-8-13(3)7-9-15-20(26)18-16(11-31-22(18)27)14(4)21(15)29-5/h7,12,19,26H,8-11H2,1-6H3,(H,24,25)/b13-7+/t19-/m0/s1
InChIKeyOYQABFQINYYQSH-KRSRXSRCSA-N
MW433.50 g/mol
LogP2.96
Rot. Bonds9

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

methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate (PubChem CID 72945350) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate
PubChem CID72945350
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Namemethyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)C
InChIInChI=1S/C23H31NO7/c1-12(2)19(23(28)30-6)24-17(25)10-8-13(3)7-9-15-20(26)18-16(11-31-22(18)27)14(4)21(15)29-5/h7,12,19,26H,8-11H2,1-6H3,(H,24,25)/b13-7+/t19-/m0/s1
InChIKeyOYQABFQINYYQSH-KRSRXSRCSA-N
XLogP2.96
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate (CID 72945350) is methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate?
The InChIKey is OYQABFQINYYQSH-KRSRXSRCSA-N. The full InChI is InChI=1S/C23H31NO7/c1-12(2)19(23(28)30-6)24-17(25)10-8-13(3)7-9-15-20(26)18-16(11-31-22(18)27)14(4)21(15)29-5/h7,12,19,26H,8-11H2,1-6H3,(H,24,25)/b13-7+/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate has a molecular weight of 433.50 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 72945350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).