bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate

C25H24N2O11 — CID 22499824

IUPACbis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1C1COC2OCCC21)Oc1ccc([N+](=O)[O-])cc1C1COC2OCCC21
InChIInChI=1S/C25H24N2O11/c28-25(37-21-3-1-13(26(29)30)9-17(21)19-11-35-23-15(19)5-7-33-23)38-22-4-2-14(27(31)32)10-18(22)20-12-36-24-16(20)6-8-34-24/h1-4,9-10,15-16,19-20,23-24H,5-8,11-12H2
InChIKeyUMOBFSUXAXFJGR-UHFFFAOYSA-N
MW528.47 g/mol
LogP4.03
Rot. Bonds6

About bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate

bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate (PubChem CID 22499824) has the molecular formula C25H24N2O11 and a molecular weight of 528.47 g/mol. Its IUPAC name is bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate
PubChem CID22499824
Molecular FormulaC25H24N2O11
Molecular Weight528.47 g/mol
Exact Mass528.14
IUPAC Namebis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1C1COC2OCCC21)Oc1ccc([N+](=O)[O-])cc1C1COC2OCCC21
InChIInChI=1S/C25H24N2O11/c28-25(37-21-3-1-13(26(29)30)9-17(21)19-11-35-23-15(19)5-7-33-23)38-22-4-2-14(27(31)32)10-18(22)20-12-36-24-16(20)6-8-34-24/h1-4,9-10,15-16,19-20,23-24H,5-8,11-12H2
InChIKeyUMOBFSUXAXFJGR-UHFFFAOYSA-N
XLogP4.03
TPSA158.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
CID 176894862
bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate
CID 177305894
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate
CID 73292703
3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 135070047
[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate
CID 2743450

Frequently Asked Questions

What is the IUPAC name of bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate (CID 22499824) is bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1C1COC2OCCC21)Oc1ccc([N+](=O)[O-])cc1C1COC2OCCC21.
What is the InChIKey of bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate?
The InChIKey is UMOBFSUXAXFJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O11/c28-25(37-21-3-1-13(26(29)30)9-17(21)19-11-35-23-15(19)5-7-33-23)38-22-4-2-14(27(31)32)10-18(22)20-12-36-24-16(20)6-8-34-24/h1-4,9-10,15-16,19-20,23-24H,5-8,11-12H2.
What are the key properties of bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate?
bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate has a molecular weight of 528.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate is sourced from PubChem (CID 22499824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).