[(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

C19H31NO5 — CID 11886335

IUPAC[(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
SMILESCCCNC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3OC(=O)C[C@H]32)[C@]1(C)CO
InChIInChI=1S/C19H31NO5/c1-4-9-20-17(23)25-15-7-8-18(2)12-10-16(22)24-13(12)5-6-14(18)19(15,3)11-21/h12-15,21H,4-11H2,1-3H3,(H,20,23)/t12-,13-,14-,15-,18+,19+/m1/s1
InChIKeyISLJFCIKMKASKJ-CLJXZBEYSA-N
MW353.46 g/mol
LogP2.63
Rot. Bonds4

About [(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

[(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 (PubChem CID 11886335) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11886335
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name[(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
SMILESCCCNC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3OC(=O)C[C@H]32)[C@]1(C)CO
InChIInChI=1S/C19H31NO5/c1-4-9-20-17(23)25-15-7-8-18(2)12-10-16(22)24-13(12)5-6-14(18)19(15,3)11-21/h12-15,21H,4-11H2,1-3H3,(H,20,23)/t12-,13-,14-,15-,18+,19+/m1/s1
InChIKeyISLJFCIKMKASKJ-CLJXZBEYSA-N
XLogP2.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[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
[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
[(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-propylcarbamate
CID 11884804
[(1R,2R,4aR,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 11884810
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 44716914
[(1R,2S,4aS,5S,6R,8aS)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 162936764
[(1R,2R,4aR,5S,6R,8aR)-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-propylcarbamate
CID 11884828
[(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 162803266
[(1R,2R,4aR,5S,6R,8aR)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 11884692

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3OC(=O)C[C@H]32)[C@]1(C)CO.
What is the InChIKey of [(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?
The InChIKey is ISLJFCIKMKASKJ-CLJXZBEYSA-N. The full InChI is InChI=1S/C19H31NO5/c1-4-9-20-17(23)25-15-7-8-18(2)12-10-16(22)24-13(12)5-6-14(18)19(15,3)11-21/h12-15,21H,4-11H2,1-3H3,(H,20,23)/t12-,13-,14-,15-,18+,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 353.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11886335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).