3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one

C18H21NO10 — CID 129207141

IUPAC3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
SMILESCOc1cc(COC2=C(O)C(=O)OC2C2COC(C)(C)O2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21NO10/c1-18(2)27-8-13(29-18)15-16(14(20)17(21)28-15)26-7-9-5-11(24-3)12(25-4)6-10(9)19(22)23/h5-6,13,15,20H,7-8H2,1-4H3
InChIKeyWELWXSUJFAYQJC-UHFFFAOYSA-N
MW411.36 g/mol
LogP1.98
Rot. Bonds7

About 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one

3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one (PubChem CID 129207141) has the molecular formula C18H21NO10 and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
PubChem CID129207141
Molecular FormulaC18H21NO10
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
SMILESCOc1cc(COC2=C(O)C(=O)OC2C2COC(C)(C)O2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21NO10/c1-18(2)27-8-13(29-18)15-16(14(20)17(21)28-15)26-7-9-5-11(24-3)12(25-4)6-10(9)19(22)23/h5-6,13,15,20H,7-8H2,1-4H3
InChIKeyWELWXSUJFAYQJC-UHFFFAOYSA-N
XLogP1.98
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one
CID 140936982
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one
CID 28952075
1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one
CID 164874654
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
CID 69123637
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 161217001
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one (CID 129207141) is 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one is COc1cc(COC2=C(O)C(=O)OC2C2COC(C)(C)O2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one?
The InChIKey is WELWXSUJFAYQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO10/c1-18(2)27-8-13(29-18)15-16(14(20)17(21)28-15)26-7-9-5-11(24-3)12(25-4)6-10(9)19(22)23/h5-6,13,15,20H,7-8H2,1-4H3.
What are the key properties of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one?
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one has a molecular weight of 411.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 129207141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).