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

C18H21NO10 — CID 140936982

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one
SMILESCOc1cc([N+](=O)[O-])c(COC2=C(O)C(=O)OC2C2COC(C)(C)O2)cc1CO
InChIInChI=1S/C18H21NO10/c1-18(2)27-8-13(29-18)15-16(14(21)17(22)28-15)26-7-10-4-9(6-20)12(25-3)5-11(10)19(23)24/h4-5,13,15,20-21H,6-8H2,1-3H3
InChIKeyAVRXQHFVTWZRON-UHFFFAOYSA-N
MW411.36 g/mol
LogP1.46
Rot. Bonds7

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

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one (PubChem CID 140936982) has the molecular formula C18H21NO10 and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one
PubChem CID140936982
Molecular FormulaC18H21NO10
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one
SMILESCOc1cc([N+](=O)[O-])c(COC2=C(O)C(=O)OC2C2COC(C)(C)O2)cc1CO
InChIInChI=1S/C18H21NO10/c1-18(2)27-8-13(29-18)15-16(14(21)17(22)28-15)26-7-10-4-9(6-20)12(25-3)5-11(10)19(23)24/h4-5,13,15,20-21H,6-8H2,1-3H3
InChIKeyAVRXQHFVTWZRON-UHFFFAOYSA-N
XLogP1.46
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
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

3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
CID 129207141
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
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one
CID 164874654
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
CID 14525638
2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one
CID 129207561
CID 150407142
CID 150407142
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one?
The IUPAC name of 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) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one is COc1cc([N+](=O)[O-])c(COC2=C(O)C(=O)OC2C2COC(C)(C)O2)cc1CO.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one?
The InChIKey is AVRXQHFVTWZRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO10/c1-18(2)27-8-13(29-18)15-16(14(21)17(22)28-15)26-7-10-4-9(6-20)12(25-3)5-11(10)19(23)24/h4-5,13,15,20-21H,6-8H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one has a molecular weight of 411.36 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-3-[[5-(hydroxymethyl)-4-methoxy-2-nitrophenyl]methoxy]-2H-furan-5-one is sourced from PubChem (CID 140936982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).