methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate

C18H18F3NO6 — CID 102342274

IUPACmethyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@]2([N+](=O)[O-])CCCC[C@]2(O)O1
InChIInChI=1S/C18H18F3NO6/c1-27-15(23)14-10-13(11-4-6-12(7-5-11)18(19,20)21)16(22(25)26)8-2-3-9-17(16,24)28-14/h4-7,10,13,24H,2-3,8-9H2,1H3/t13-,16-,17+/m1/s1
InChIKeyXTCDBGHTOWNOGR-XYPHTWIQSA-N
MW401.34 g/mol
LogP3.15
Rot. Bonds3

About methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate

methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate (PubChem CID 102342274) has the molecular formula C18H18F3NO6 and a molecular weight of 401.34 g/mol. Its IUPAC name is methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate
PubChem CID102342274
Molecular FormulaC18H18F3NO6
Molecular Weight401.34 g/mol
Exact Mass401.11
IUPAC Namemethyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@]2([N+](=O)[O-])CCCC[C@]2(O)O1
InChIInChI=1S/C18H18F3NO6/c1-27-15(23)14-10-13(11-4-6-12(7-5-11)18(19,20)21)16(22(25)26)8-2-3-9-17(16,24)28-14/h4-7,10,13,24H,2-3,8-9H2,1H3/t13-,16-,17+/m1/s1
InChIKeyXTCDBGHTOWNOGR-XYPHTWIQSA-N
XLogP3.15
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate?
The IUPAC name of methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate (CID 102342274) is methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate.
What is the SMILES notation for methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate?
The canonical SMILES for methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate is COC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@]2([N+](=O)[O-])CCCC[C@]2(O)O1.
What is the InChIKey of methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate?
The InChIKey is XTCDBGHTOWNOGR-XYPHTWIQSA-N. The full InChI is InChI=1S/C18H18F3NO6/c1-27-15(23)14-10-13(11-4-6-12(7-5-11)18(19,20)21)16(22(25)26)8-2-3-9-17(16,24)28-14/h4-7,10,13,24H,2-3,8-9H2,1H3/t13-,16-,17+/m1/s1.
What are the key properties of methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate?
methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate has a molecular weight of 401.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,8aS)-8a-hydroxy-4a-nitro-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-chromene-2-carboxylate is sourced from PubChem (CID 102342274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).