methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate

C21H21F3O5 — CID 141447263

IUPACmethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=C=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H21F3O5/c1-19(2)9-13(11-25)15-14(10-19)29-20(27,21(22,23)24)17(18(26)28-3)16(15)12-7-5-4-6-8-12/h4-8,16-17,27H,9-10H2,1-3H3/t16-,17-,20+/m1/s1
InChIKeyRSAOCOYXNIBUJB-HLIPFELVSA-N
MW410.39 g/mol
LogP3.67
Rot. Bonds2

About methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate

methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (PubChem CID 141447263) has the molecular formula C21H21F3O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
PubChem CID141447263
Molecular FormulaC21H21F3O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Namemethyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=C=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H21F3O5/c1-19(2)9-13(11-25)15-14(10-19)29-20(27,21(22,23)24)17(18(26)28-3)16(15)12-7-5-4-6-8-12/h4-8,16-17,27H,9-10H2,1-3H3/t16-,17-,20+/m1/s1
InChIKeyRSAOCOYXNIBUJB-HLIPFELVSA-N
XLogP3.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (CID 141447263) is methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=C=O)O[C@]1(O)C(F)(F)F.
What is the InChIKey of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The InChIKey is RSAOCOYXNIBUJB-HLIPFELVSA-N. The full InChI is InChI=1S/C21H21F3O5/c1-19(2)9-13(11-25)15-14(10-19)29-20(27,21(22,23)24)17(18(26)28-3)16(15)12-7-5-4-6-8-12/h4-8,16-17,27H,9-10H2,1-3H3/t16-,17-,20+/m1/s1.
What are the key properties of methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate has a molecular weight of 410.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-4-phenyl-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 141447263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).