(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C20H22F3NO9 — CID 155182293

IUPAC(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OCC(C)(C)CO[N+](=O)[O-])[C@@H](C(F)(F)F)O2
InChIInChI=1S/C20H22F3NO9/c1-11-5-12(2)15-13(6-11)7-14(16(33-15)20(21,22)23)17(25)30-10-31-18(26)29-8-19(3,4)9-32-24(27)28/h5-7,16H,8-10H2,1-4H3/t16-/m0/s1
InChIKeyZFIDTFFSRIJCDX-INIZCTEOSA-N
MW477.39 g/mol
LogP3.90
Rot. Bonds8

About (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182293) has the molecular formula C20H22F3NO9 and a molecular weight of 477.39 g/mol. Its IUPAC name is (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182293
Molecular FormulaC20H22F3NO9
Molecular Weight477.39 g/mol
Exact Mass477.12
IUPAC Name(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OCC(C)(C)CO[N+](=O)[O-])[C@@H](C(F)(F)F)O2
InChIInChI=1S/C20H22F3NO9/c1-11-5-12(2)15-13(6-11)7-14(16(33-15)20(21,22)23)17(25)30-10-31-18(26)29-8-19(3,4)9-32-24(27)28/h5-7,16H,8-10H2,1-4H3/t16-/m0/s1
InChIKeyZFIDTFFSRIJCDX-INIZCTEOSA-N
XLogP3.90
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182293) is (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OCC(C)(C)CO[N+](=O)[O-])[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is ZFIDTFFSRIJCDX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22F3NO9/c1-11-5-12(2)15-13(6-11)7-14(16(33-15)20(21,22)23)17(25)30-10-31-18(26)29-8-19(3,4)9-32-24(27)28/h5-7,16H,8-10H2,1-4H3/t16-/m0/s1.
What are the key properties of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 477.39 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).