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

C34H29NO7 — CID 46199382

IUPAC(5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5c3Cc3ccccc3-5)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C34H29NO7/c1-38-28-11-18(12-29(39-2)33(28)36)30-22-13-26-27(42-16-41-26)14-23(22)32(24-15-40-34(37)31(24)30)35-25-9-5-8-20-19-7-4-3-6-17(19)10-21(20)25/h3-9,11-14,24,30-32,35-36H,10,15-16H2,1-2H3/t24-,30+,31-,32+/m0/s1
InChIKeyCNERPDZJSLNUPP-YZCUKXFTSA-N
MW563.61 g/mol
LogP5.80
Rot. Bonds5

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

(5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 46199382) has the molecular formula C34H29NO7 and a molecular weight of 563.61 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID46199382
Molecular FormulaC34H29NO7
Molecular Weight563.61 g/mol
Exact Mass563.19
IUPAC Name(5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5c3Cc3ccccc3-5)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C34H29NO7/c1-38-28-11-18(12-29(39-2)33(28)36)30-22-13-26-27(42-16-41-26)14-23(22)32(24-15-40-34(37)31(24)30)35-25-9-5-8-20-19-7-4-3-6-17(19)10-21(20)25/h3-9,11-14,24,30-32,35-36H,10,15-16H2,1-2H3/t24-,30+,31-,32+/m0/s1
InChIKeyCNERPDZJSLNUPP-YZCUKXFTSA-N
XLogP5.80
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 46199382) is (5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5c3Cc3ccccc3-5)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is CNERPDZJSLNUPP-YZCUKXFTSA-N. The full InChI is InChI=1S/C34H29NO7/c1-38-28-11-18(12-29(39-2)33(28)36)30-22-13-26-27(42-16-41-26)14-23(22)32(24-15-40-34(37)31(24)30)35-25-9-5-8-20-19-7-4-3-6-17(19)10-21(20)25/h3-9,11-14,24,30-32,35-36H,10,15-16H2,1-2H3/t24-,30+,31-,32+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 563.61 g/mol, XLogP of 5.80, 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-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 46199382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).