(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C27H24FNO7 — CID 14585868

IUPAC(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(F)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C27H24FNO7/c1-32-21-6-13(7-22(33-2)26(21)30)23-16-9-19-20(36-12-35-19)10-17(16)25(18-11-34-27(31)24(18)23)29-15-5-3-4-14(28)8-15/h3-10,18,23-25,29-30H,11-12H2,1-2H3/t18-,23+,24-,25+/m0/s1
InChIKeyVXVAWHKBSBDUDI-LVEBQJTPSA-N
MW493.49 g/mol
LogP4.37
Rot. Bonds5

About (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 14585868) has the molecular formula C27H24FNO7 and a molecular weight of 493.49 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID14585868
Molecular FormulaC27H24FNO7
Molecular Weight493.49 g/mol
Exact Mass493.15
IUPAC Name(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(F)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C27H24FNO7/c1-32-21-6-13(7-22(33-2)26(21)30)23-16-9-19-20(36-12-35-19)10-17(16)25(18-11-34-27(31)24(18)23)29-15-5-3-4-14(28)8-15/h3-10,18,23-25,29-30H,11-12H2,1-2H3/t18-,23+,24-,25+/m0/s1
InChIKeyVXVAWHKBSBDUDI-LVEBQJTPSA-N
XLogP4.37
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 14585868) is (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(F)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is VXVAWHKBSBDUDI-LVEBQJTPSA-N. The full InChI is InChI=1S/C27H24FNO7/c1-32-21-6-13(7-22(33-2)26(21)30)23-16-9-19-20(36-12-35-19)10-17(16)25(18-11-34-27(31)24(18)23)29-15-5-3-4-14(28)8-15/h3-10,18,23-25,29-30H,11-12H2,1-2H3/t18-,23+,24-,25+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 493.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 14585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).