(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

C23H31NO5 — CID 25172099

IUPAC(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
SMILESCCCO[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4C31CC[N+]([O-])(CC1CC1)[C@@H]2C5
InChIInChI=1S/C23H31NO5/c1-2-11-28-23-8-7-17(26)21-22(23)9-10-24(27,13-14-3-4-14)18(23)12-15-5-6-16(25)20(29-21)19(15)22/h5-6,14,17-18,21,25-26H,2-4,7-13H2,1H3/t17-,18+,21-,22?,23+,24?/m0/s1
InChIKeyFGMJVJOCGNQHCM-NNNHKMGOSA-N
MW401.50 g/mol
LogP2.76
Rot. Bonds5

About (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

(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 (PubChem CID 25172099) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25172099
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name(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
SMILESCCCO[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4C31CC[N+]([O-])(CC1CC1)[C@@H]2C5
InChIInChI=1S/C23H31NO5/c1-2-11-28-23-8-7-17(26)21-22(23)9-10-24(27,13-14-3-4-14)18(23)12-15-5-6-16(25)20(29-21)19(15)22/h5-6,14,17-18,21,25-26H,2-4,7-13H2,1H3/t17-,18+,21-,22?,23+,24?/m0/s1
InChIKeyFGMJVJOCGNQHCM-NNNHKMGOSA-N
XLogP2.76
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 68805480
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 59808645
(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
(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
(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494
(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
(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58111575
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;but-2-yne
CID 159707520
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;hydrochloride
CID 42623317
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol bromide
CID 162339441
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCO[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4C31CC[N+]([O-])(CC1CC1)[C@@H]2C5.
What is the InChIKey of (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?
The InChIKey is FGMJVJOCGNQHCM-NNNHKMGOSA-N. The full InChI is InChI=1S/C23H31NO5/c1-2-11-28-23-8-7-17(26)21-22(23)9-10-24(27,13-14-3-4-14)18(23)12-15-5-6-16(25)20(29-21)19(15)22/h5-6,14,17-18,21,25-26H,2-4,7-13H2,1H3/t17-,18+,21-,22?,23+,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25172099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).