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

C34H27ClFNO8 — CID 10175492

IUPAC(5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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](Nc3c(F)cccc3C(=O)c3ccc(Cl)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C34H27ClFNO8/c1-41-26-10-17(11-27(42-2)33(26)39)28-20-12-24-25(45-15-44-24)13-21(20)30(22-14-43-34(40)29(22)28)37-31-19(4-3-5-23(31)36)32(38)16-6-8-18(35)9-7-16/h3-13,22,28-30,37,39H,14-15H2,1-2H3/t22-,28+,29-,30+/m0/s1
InChIKeyKGRMDXBSYGJTKJ-GEYQZXRLSA-N
MW632.04 g/mol
LogP6.25
Rot. Bonds7

About (5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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-[2-(4-chlorobenzoyl)-6-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 10175492) has the molecular formula C34H27ClFNO8 and a molecular weight of 632.04 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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-[2-(4-chlorobenzoyl)-6-fluoroanilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID10175492
Molecular FormulaC34H27ClFNO8
Molecular Weight632.04 g/mol
Exact Mass631.14
IUPAC Name(5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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](Nc3c(F)cccc3C(=O)c3ccc(Cl)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C34H27ClFNO8/c1-41-26-10-17(11-27(42-2)33(26)39)28-20-12-24-25(45-15-44-24)13-21(20)30(22-14-43-34(40)29(22)28)37-31-19(4-3-5-23(31)36)32(38)16-6-8-18(35)9-7-16/h3-13,22,28-30,37,39H,14-15H2,1-2H3/t22-,28+,29-,30+/m0/s1
InChIKeyKGRMDXBSYGJTKJ-GEYQZXRLSA-N
XLogP6.25
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.04
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze (5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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-[2-(4-chlorobenzoyl)-6-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-[2-(4-chlorobenzoyl)-6-fluoroanilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 10175492) is (5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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-[2-(4-chlorobenzoyl)-6-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-[2-(4-chlorobenzoyl)-6-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](Nc3c(F)cccc3C(=O)c3ccc(Cl)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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 KGRMDXBSYGJTKJ-GEYQZXRLSA-N. The full InChI is InChI=1S/C34H27ClFNO8/c1-41-26-10-17(11-27(42-2)33(26)39)28-20-12-24-25(45-15-44-24)13-21(20)30(22-14-43-34(40)29(22)28)37-31-19(4-3-5-23(31)36)32(38)16-6-8-18(35)9-7-16/h3-13,22,28-30,37,39H,14-15H2,1-2H3/t22-,28+,29-,30+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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-[2-(4-chlorobenzoyl)-6-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 632.04 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-[2-(4-chlorobenzoyl)-6-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 10175492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).