methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate

C20H20O8 — CID 5324642

IUPACmethyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c([C@H]2OC(=O)c3c(OC)cc(OC)cc32)c(OC)c1
InChIInChI=1S/C20H20O8/c1-23-11-8-12-16(15(9-11)26-4)20(22)28-18(12)17-13(24-2)6-10(19(21)27-5)7-14(17)25-3/h6-9,18H,1-5H3/t18-/m0/s1
InChIKeyZXUSFNVFWVMJOZ-SFHVURJKSA-N
MW388.37 g/mol
LogP2.77
Rot. Bonds6

About methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate

methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate (PubChem CID 5324642) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
PubChem CID5324642
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Namemethyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c([C@H]2OC(=O)c3c(OC)cc(OC)cc32)c(OC)c1
InChIInChI=1S/C20H20O8/c1-23-11-8-12-16(15(9-11)26-4)20(22)28-18(12)17-13(24-2)6-10(19(21)27-5)7-14(17)25-3/h6-9,18H,1-5H3/t18-/m0/s1
InChIKeyZXUSFNVFWVMJOZ-SFHVURJKSA-N
XLogP2.77
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate with MolForge

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Related Compounds

methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate
CID 11092314
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343
3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal
CID 11379691
methyl 2-(1,3-dioxolan-2-yl)-3,5-dimethoxybenzoate
CID 170874053
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937764
3-(2,5-dimethoxy-3-methylphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937765
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
methyl 5,7-dimethoxy-4-propan-2-yloxynaphthalene-2-carboxylate
CID 10040709
8-[(4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 143626860
(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one
CID 77461059
4,6-dimethoxy-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82159611

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate?
The IUPAC name of methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate (CID 5324642) is methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate.
What is the SMILES notation for methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate?
The canonical SMILES for methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate is COC(=O)c1cc(OC)c([C@H]2OC(=O)c3c(OC)cc(OC)cc32)c(OC)c1.
What is the InChIKey of methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate?
The InChIKey is ZXUSFNVFWVMJOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20O8/c1-23-11-8-12-16(15(9-11)26-4)20(22)28-18(12)17-13(24-2)6-10(19(21)27-5)7-14(17)25-3/h6-9,18H,1-5H3/t18-/m0/s1.
What are the key properties of methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate?
methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate has a molecular weight of 388.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate is sourced from PubChem (CID 5324642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).