(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H17ClF3NO8 — CID 122699676

IUPAC(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OC1COC3C(O[N+](=O)[O-])COC13)C(C(F)(F)F)O2
InChIInChI=1S/C19H17ClF3NO8/c1-7-3-11-9(8(2)14(7)20)4-10(17(30-11)19(21,22)23)18(25)31-12-5-28-16-13(32-24(26)27)6-29-15(12)16/h3-4,12-13,15-17H,5-6H2,1-2H3
InChIKeyVCQMORPMESKVDU-UHFFFAOYSA-N
MW479.79 g/mol
LogP2.95
Rot. Bonds4

About (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699676) has the molecular formula C19H17ClF3NO8 and a molecular weight of 479.79 g/mol. Its IUPAC name is (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID122699676
Molecular FormulaC19H17ClF3NO8
Molecular Weight479.79 g/mol
Exact Mass479.06
IUPAC Name(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OC1COC3C(O[N+](=O)[O-])COC13)C(C(F)(F)F)O2
InChIInChI=1S/C19H17ClF3NO8/c1-7-3-11-9(8(2)14(7)20)4-10(17(30-11)19(21,22)23)18(25)31-12-5-28-16-13(32-24(26)27)6-29-15(12)16/h3-4,12-13,15-17H,5-6H2,1-2H3
InChIKeyVCQMORPMESKVDU-UHFFFAOYSA-N
XLogP2.95
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.79
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699674
1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467529
2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699720
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889764
1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182270
2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182424
(Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239246
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248661
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248696
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884

Frequently Asked Questions

What is the IUPAC name of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699676) is (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OC1COC3C(O[N+](=O)[O-])COC13)C(C(F)(F)F)O2.
What is the InChIKey of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is VCQMORPMESKVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO8/c1-7-3-11-9(8(2)14(7)20)4-10(17(30-11)19(21,22)23)18(25)31-12-5-28-16-13(32-24(26)27)6-29-15(12)16/h3-4,12-13,15-17H,5-6H2,1-2H3.
What are the key properties of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 479.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).