[(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

C19H29NO5 — CID 11886326

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-prop-2-enylcarbamate
SMILESC=CCNC(=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/C19H29NO5/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/h4,12-15,21H,1,5-11H2,2-3H3,(H,20,23)/t12-,13-,14-,15-,18+,19+/m1/s1
InChIKeyBBVFGRRFXXASRT-CLJXZBEYSA-N
MW351.44 g/mol
LogP2.41
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-prop-2-enylcarbamate

[(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 (PubChem CID 11886326) has the molecular formula C19H29NO5 and a molecular weight of 351.44 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-prop-2-enylcarbamate.

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-prop-2-enylcarbamate
PubChem CID11886326
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
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-prop-2-enylcarbamate
SMILESC=CCNC(=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/C19H29NO5/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/h4,12-15,21H,1,5-11H2,2-3H3,(H,20,23)/t12-,13-,14-,15-,18+,19+/m1/s1
InChIKeyBBVFGRRFXXASRT-CLJXZBEYSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-prop-2-enylcarbamate 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-prop-2-enylcarbamate?
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-prop-2-enylcarbamate (CID 11886326) 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-prop-2-enylcarbamate.
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-prop-2-enylcarbamate?
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-prop-2-enylcarbamate is C=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-prop-2-enylcarbamate?
The InChIKey is BBVFGRRFXXASRT-CLJXZBEYSA-N. The full InChI is InChI=1S/C19H29NO5/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/h4,12-15,21H,1,5-11H2,2-3H3,(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-prop-2-enylcarbamate?
[(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 has a molecular weight of 351.44 g/mol, XLogP of 2.41, 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-prop-2-enylcarbamate is sourced from PubChem (CID 11886326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).