[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

C23H31NO5 — CID 73134587

IUPAC[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
SMILESCc1ccc(NC(=O)OC2CCC3(C)C4CC(=O)OC4CCC3C2(C)CO)cc1
InChIInChI=1S/C23H31NO5/c1-14-4-6-15(7-5-14)24-21(27)29-19-10-11-22(2)16-12-20(26)28-17(16)8-9-18(22)23(19,3)13-25/h4-7,16-19,25H,8-13H2,1-3H3,(H,24,27)
InChIKeyDFPGMORDBHSFDI-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.05
Rot. Bonds3

About [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

[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 (PubChem CID 73134587) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID73134587
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[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
SMILESCc1ccc(NC(=O)OC2CCC3(C)C4CC(=O)OC4CCC3C2(C)CO)cc1
InChIInChI=1S/C23H31NO5/c1-14-4-6-15(7-5-14)24-21(27)29-19-10-11-22(2)16-12-20(26)28-17(16)8-9-18(22)23(19,3)13-25/h4-7,16-19,25H,8-13H2,1-3H3,(H,24,27)
InChIKeyDFPGMORDBHSFDI-UHFFFAOYSA-N
XLogP4.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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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
[(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
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,2S,4aS,5S,6R,8aS)-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-methylphenyl)carbamate
CID 162813208
[(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,8aR)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-phenylcarbamate
CID 163101672
[(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)-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
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 44716905
[(1R,2R,4aR,5S,6R)-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-phenoxyphenyl)carbamate
CID 23757048
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(NC(=O)OC2CCC3(C)C4CC(=O)OC4CCC3C2(C)CO)cc1.
What is the InChIKey of [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?
The InChIKey is DFPGMORDBHSFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-14-4-6-15(7-5-14)24-21(27)29-19-10-11-22(2)16-12-20(26)28-17(16)8-9-18(22)23(19,3)13-25/h4-7,16-19,25H,8-13H2,1-3H3,(H,24,27).
What are the key properties of [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?
[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 has a molecular weight of 401.50 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 73134587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).