[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate

C24H33NO7 — CID 11886349

IUPAC[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4OC(=O)C[C@H]43)[C@]2(C)CO)cc(OC)c1
InChIInChI=1S/C24H33NO7/c1-23-8-7-20(32-22(28)25-14-9-15(29-3)11-16(10-14)30-4)24(2,13-26)19(23)6-5-18-17(23)12-21(27)31-18/h9-11,17-20,26H,5-8,12-13H2,1-4H3,(H,25,28)/t17-,18-,19+,20-,23+,24+/m1/s1
InChIKeyVOYRMMVMYIMTBW-PRIYMHJNSA-N
MW447.53 g/mol
LogP3.76
Rot. Bonds5

About [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate

[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate (PubChem CID 11886349) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate
PubChem CID11886349
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4OC(=O)C[C@H]43)[C@]2(C)CO)cc(OC)c1
InChIInChI=1S/C24H33NO7/c1-23-8-7-20(32-22(28)25-14-9-15(29-3)11-16(10-14)30-4)24(2,13-26)19(23)6-5-18-17(23)12-21(27)31-18/h9-11,17-20,26H,5-8,12-13H2,1-4H3,(H,25,28)/t17-,18-,19+,20-,23+,24+/m1/s1
InChIKeyVOYRMMVMYIMTBW-PRIYMHJNSA-N
XLogP3.76
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate 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

[6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(4-methoxyphenyl)carbamate
CID 73134585
[6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(4-methylphenyl)carbamate
CID 73134587
[(3aR,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-propan-2-ylcarbamate
CID 44716992
ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate
CID 11886352
[(3aR,5aR,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-propylcarbamate
CID 11886335
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate
CID 11884902
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 11884781
[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 23955824
[6-hydroxy-1-(hydroxymethyl)-5-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 3296667
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
CID 3872045
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 11884792
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
CID 11884895

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate?
The IUPAC name of [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate (CID 11886349) is [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate.
What is the SMILES notation for [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate?
The canonical SMILES for [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate is COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4OC(=O)C[C@H]43)[C@]2(C)CO)cc(OC)c1.
What is the InChIKey of [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate?
The InChIKey is VOYRMMVMYIMTBW-PRIYMHJNSA-N. The full InChI is InChI=1S/C24H33NO7/c1-23-8-7-20(32-22(28)25-14-9-15(29-3)11-16(10-14)30-4)24(2,13-26)19(23)6-5-18-17(23)12-21(27)31-18/h9-11,17-20,26H,5-8,12-13H2,1-4H3,(H,25,28)/t17-,18-,19+,20-,23+,24+/m1/s1.
What are the key properties of [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate?
[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate has a molecular weight of 447.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(3,5-dimethoxyphenyl)carbamate is sourced from PubChem (CID 11886349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).