[(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

C19H31NO5 — CID 44716992

IUPAC[(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
SMILESCC(C)NC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@H]3OC(=O)C[C@H]32)[C@]1(C)CO
InChIInChI=1S/C19H31NO5/c1-11(2)20-17(23)25-15-7-8-18(3)12-9-16(22)24-13(12)5-6-14(18)19(15,4)10-21/h11-15,21H,5-10H2,1-4H3,(H,20,23)/t12-,13-,14?,15-,18+,19+/m1/s1
InChIKeySWQIGEGPZNGCHF-SYTAFSGPSA-N
MW353.46 g/mol
LogP2.63
Rot. Bonds3

About [(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

[(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 (PubChem CID 44716992) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44716992
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name[(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
SMILESCC(C)NC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@H]3OC(=O)C[C@H]32)[C@]1(C)CO
InChIInChI=1S/C19H31NO5/c1-11(2)20-17(23)25-15-7-8-18(3)12-9-16(22)24-13(12)5-6-14(18)19(15,4)10-21/h11-15,21H,5-10H2,1-4H3,(H,20,23)/t12-,13-,14?,15-,18+,19+/m1/s1
InChIKeySWQIGEGPZNGCHF-SYTAFSGPSA-N
XLogP2.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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,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 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-propylcarbamate
CID 44716995
methyl (1R,2R,4aS,8aS)-5,5,8a-trimethyl-2-(propan-2-ylcarbamoyloxy)-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 141968660
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857638
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857650
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857676
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 169938070
[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-propan-2-ylcarbamate
CID 3819922
[(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-propan-2-ylcarbamate
CID 11884747
[(1R,2R,4aR,5S,6R,8aR)-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-propan-2-ylcarbamate
CID 11884748
[(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-ethylcarbamate
CID 11886324
[(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-ethylcarbamate
CID 11886325
[(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-prop-2-enylcarbamate
CID 11886326

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)NC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@H]3OC(=O)C[C@H]32)[C@]1(C)CO.
What is the InChIKey of [(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?
The InChIKey is SWQIGEGPZNGCHF-SYTAFSGPSA-N. The full InChI is InChI=1S/C19H31NO5/c1-11(2)20-17(23)25-15-7-8-18(3)12-9-16(22)24-13(12)5-6-14(18)19(15,4)10-21/h11-15,21H,5-10H2,1-4H3,(H,20,23)/t12-,13-,14?,15-,18+,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 353.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44716992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).