(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol

C20H25NO3 — CID 42623406

IUPAC(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
SMILES[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2CCCC3[C@H]1C5
InChIInChI=1S/C20H25NO3/c22-16-7-6-13-10-15-14-2-1-3-17-20(14,18(13)19(16)24-17)8-9-21(15,23)11-12-4-5-12/h6-7,12,14-15,17,22H,1-5,8-11H2/t14?,15-,17+,20-,21?/m1/s1
InChIKeyZUKMSWSTZIGDGB-ZEPLKNBBSA-N
MW327.42 g/mol
LogP3.24
Rot. Bonds2

About (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol

(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol (PubChem CID 42623406) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol.

Molecular Properties

Compound Name(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
PubChem CID42623406
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
SMILES[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2CCCC3[C@H]1C5
InChIInChI=1S/C20H25NO3/c22-16-7-6-13-10-15-14-2-1-3-17-20(14,18(13)19(16)24-17)8-9-21(15,23)11-12-4-5-12/h6-7,12,14-15,17,22H,1-5,8-11H2/t14?,15-,17+,20-,21?/m1/s1
InChIKeyZUKMSWSTZIGDGB-ZEPLKNBBSA-N
XLogP3.24
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol with MolForge

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Related Compounds

(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720
(4R,4aR,7aS,12bR)-3-(furan-3-ylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 98474902
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxymethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol
CID 87581870
(3R,4R,4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917268
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 141219547
N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide
CID 57138671
(3S,4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87582337
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87582338
(1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 42623155
(4R,4aS,7S,7aR)-3-(cyclopropylmethyl)-3-oxido-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 25172099
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]benzamide
CID 44608564
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(2-methylpropoxy)-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 42623234

Frequently Asked Questions

What is the IUPAC name of (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?
The IUPAC name of (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol (CID 42623406) is (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol.
What is the SMILES notation for (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?
The canonical SMILES for (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol is [O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2CCCC3[C@H]1C5.
What is the InChIKey of (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?
The InChIKey is ZUKMSWSTZIGDGB-ZEPLKNBBSA-N. The full InChI is InChI=1S/C20H25NO3/c22-16-7-6-13-10-15-14-2-1-3-17-20(14,18(13)19(16)24-17)8-9-21(15,23)11-12-4-5-12/h6-7,12,14-15,17,22H,1-5,8-11H2/t14?,15-,17+,20-,21?/m1/s1.
What are the key properties of (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?
(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol has a molecular weight of 327.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol is sourced from PubChem (CID 42623406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).