methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C18H22O7 — CID 169491868

IUPACmethyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CCC(C)=CCc1c(O)c2c(c(C)c1OC)[C@@H](O)OC2=O
InChIInChI=1S/C18H22O7/c1-9(6-8-12(19)23-3)5-7-11-15(20)14-13(10(2)16(11)24-4)17(21)25-18(14)22/h5,17,20-21H,6-8H2,1-4H3/t17-/m0/s1
InChIKeyVIETWRMQYIXKOG-KRWDZBQOSA-N
MW350.37 g/mol
LogP2.31
Rot. Bonds6

About methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 169491868) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID169491868
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Namemethyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CCC(C)=CCc1c(O)c2c(c(C)c1OC)[C@@H](O)OC2=O
InChIInChI=1S/C18H22O7/c1-9(6-8-12(19)23-3)5-7-11-15(20)14-13(10(2)16(11)24-4)17(21)25-18(14)22/h5,17,20-21H,6-8H2,1-4H3/t17-/m0/s1
InChIKeyVIETWRMQYIXKOG-KRWDZBQOSA-N
XLogP2.31
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 162886472
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905514
1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 67854304
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid
CID 73357134

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 169491868) is methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COC(=O)CCC(C)=CCc1c(O)c2c(c(C)c1OC)[C@@H](O)OC2=O.
What is the InChIKey of methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is VIETWRMQYIXKOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22O7/c1-9(6-8-12(19)23-3)5-7-11-15(20)14-13(10(2)16(11)24-4)17(21)25-18(14)22/h5,17,20-21H,6-8H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 350.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 169491868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).