methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate

C23H25FO4 — CID 110146097

IUPACmethyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1O[C@@H](Cc3ccc(F)cc3)CC[C@@H]1C(C)(C)O2
InChIInChI=1S/C23H25FO4/c1-23(2)19-10-9-17(12-14-4-7-16(24)8-5-14)27-21(19)18-13-15(22(25)26-3)6-11-20(18)28-23/h4-8,11,13,17,19,21H,9-10,12H2,1-3H3/t17-,19+,21-/m1/s1
InChIKeyWFWYOQGRWXUSON-SLYNCCJLSA-N
MW384.45 g/mol
LogP4.86
Rot. Bonds3

About methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate

methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate (PubChem CID 110146097) has the molecular formula C23H25FO4 and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate
PubChem CID110146097
Molecular FormulaC23H25FO4
Molecular Weight384.45 g/mol
Exact Mass384.17
IUPAC Namemethyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1O[C@@H](Cc3ccc(F)cc3)CC[C@@H]1C(C)(C)O2
InChIInChI=1S/C23H25FO4/c1-23(2)19-10-9-17(12-14-4-7-16(24)8-5-14)27-21(19)18-13-15(22(25)26-3)6-11-20(18)28-23/h4-8,11,13,17,19,21H,9-10,12H2,1-3H3/t17-,19+,21-/m1/s1
InChIKeyWFWYOQGRWXUSON-SLYNCCJLSA-N
XLogP4.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate?
The IUPAC name of methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate (CID 110146097) is methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate.
What is the SMILES notation for methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate?
The canonical SMILES for methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate is COC(=O)c1ccc2c(c1)[C@H]1O[C@@H](Cc3ccc(F)cc3)CC[C@@H]1C(C)(C)O2.
What is the InChIKey of methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate?
The InChIKey is WFWYOQGRWXUSON-SLYNCCJLSA-N. The full InChI is InChI=1S/C23H25FO4/c1-23(2)19-10-9-17(12-14-4-7-16(24)8-5-14)27-21(19)18-13-15(22(25)26-3)6-11-20(18)28-23/h4-8,11,13,17,19,21H,9-10,12H2,1-3H3/t17-,19+,21-/m1/s1.
What are the key properties of methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate?
methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate is sourced from PubChem (CID 110146097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).