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

C31H36N2O8 — CID 139082219

IUPAC(5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol
SMILESCO.COc1cc([C@H]2c3cc4c(cc3[C@H](NCc3ccc(N(C)C)cc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H32N2O7.CH4O/c1-32(2)18-7-5-16(6-8-18)13-31-28-20-12-23-22(38-15-39-23)11-19(20)26(27-21(28)14-37-30(27)34)17-9-24(35-3)29(33)25(10-17)36-4;1-2/h5-12,21,26-28,31,33H,13-15H2,1-4H3;2H,1H3/t21-,26+,27-,28+;/m1./s1
InChIKeyWLXBPNIRCJZGTN-ANADTZFHSA-N
MW564.64 g/mol
LogP3.58
Rot. Bonds7

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

(5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol (PubChem CID 139082219) has the molecular formula C31H36N2O8 and a molecular weight of 564.64 g/mol. Its IUPAC name is (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol.

Molecular Properties

Compound Name(5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol
PubChem CID139082219
Molecular FormulaC31H36N2O8
Molecular Weight564.64 g/mol
Exact Mass564.25
IUPAC Name(5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol
SMILESCO.COc1cc([C@H]2c3cc4c(cc3[C@H](NCc3ccc(N(C)C)cc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H32N2O7.CH4O/c1-32(2)18-7-5-16(6-8-18)13-31-28-20-12-23-22(38-15-39-23)11-19(20)26(27-21(28)14-37-30(27)34)17-9-24(35-3)29(33)25(10-17)36-4;1-2/h5-12,21,26-28,31,33H,13-15H2,1-4H3;2H,1H3/t21-,26+,27-,28+;/m1./s1
InChIKeyWLXBPNIRCJZGTN-ANADTZFHSA-N
XLogP3.58
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

(5S,5aS,8aR,9R)-5-[4-(dimethylamino)anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 90661874
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3523784
(5S,5aS,8aR,9R)-5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;dihydrochloride
CID 45264066
(5S,5aS,8aR,9R)-5-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 118711332
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
CID 11752503
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
(5S,5aS,8aR,9S)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6336365
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide
CID 71626166
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 53320660

Frequently Asked Questions

What is the IUPAC name of (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol?
The IUPAC name of (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol (CID 139082219) is (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol.
What is the SMILES notation for (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol?
The canonical SMILES for (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol is CO.COc1cc([C@H]2c3cc4c(cc3[C@H](NCc3ccc(N(C)C)cc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol?
The InChIKey is WLXBPNIRCJZGTN-ANADTZFHSA-N. The full InChI is InChI=1S/C30H32N2O7.CH4O/c1-32(2)18-7-5-16(6-8-18)13-31-28-20-12-23-22(38-15-39-23)11-19(20)26(27-21(28)14-37-30(27)34)17-9-24(35-3)29(33)25(10-17)36-4;1-2/h5-12,21,26-28,31,33H,13-15H2,1-4H3;2H,1H3/t21-,26+,27-,28+;/m1./s1.
What are the key properties of (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol?
(5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol has a molecular weight of 564.64 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol is sourced from PubChem (CID 139082219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).