[(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

C18H29NO5 — CID 11886325

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-ethylcarbamate
SMILESCCNC(=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/C18H29NO5/c1-4-19-16(22)24-14-7-8-17(2)11-9-15(21)23-12(11)5-6-13(17)18(14,3)10-20/h11-14,20H,4-10H2,1-3H3,(H,19,22)/t11-,12-,13-,14-,17+,18+/m1/s1
InChIKeyQRBNTHMOKYASFF-YKWLKKDSSA-N
MW339.43 g/mol
LogP2.24
Rot. Bonds3

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-ethylcarbamate

[(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 (PubChem CID 11886325) has the molecular formula C18H29NO5 and a molecular weight of 339.43 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-ethylcarbamate.

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-ethylcarbamate
PubChem CID11886325
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
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-ethylcarbamate
SMILESCCNC(=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/C18H29NO5/c1-4-19-16(22)24-14-7-8-17(2)11-9-15(21)23-12(11)5-6-13(17)18(14,3)10-20/h11-14,20H,4-10H2,1-3H3,(H,19,22)/t11-,12-,13-,14-,17+,18+/m1/s1
InChIKeyQRBNTHMOKYASFF-YKWLKKDSSA-N
XLogP2.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.24
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-ethylcarbamate with MolForge

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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-ethylcarbamate?
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-ethylcarbamate (CID 11886325) 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-ethylcarbamate.
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-ethylcarbamate?
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-ethylcarbamate is CCNC(=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-ethylcarbamate?
The InChIKey is QRBNTHMOKYASFF-YKWLKKDSSA-N. The full InChI is InChI=1S/C18H29NO5/c1-4-19-16(22)24-14-7-8-17(2)11-9-15(21)23-12(11)5-6-13(17)18(14,3)10-20/h11-14,20H,4-10H2,1-3H3,(H,19,22)/t11-,12-,13-,14-,17+,18+/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-ethylcarbamate?
[(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 has a molecular weight of 339.43 g/mol, XLogP of 2.24, 3 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-ethylcarbamate is sourced from PubChem (CID 11886325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).