(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride

C23H34ClNO4 — CID 52942996

IUPAC(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
SMILESCCCC[C@]1(CO)CC2C3Cc4ccc(OC)c5c4C2(CCN3C)C(O5)[C@@H]1O.Cl
InChIInChI=1S/C23H33NO4.ClH/c1-4-5-8-22(13-25)12-15-16-11-14-6-7-17(27-3)19-18(14)23(15,9-10-24(16)2)21(28-19)20(22)26;/h6-7,15-16,20-21,25-26H,4-5,8-13H2,1-3H3;1H/t15?,16?,20-,21?,22+,23?;/m0./s1
InChIKeyNQKUOSFIECALCP-ZJXIREJVSA-N
MW423.98 g/mol
LogP2.93
Rot. Bonds5

About (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride

(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride (PubChem CID 52942996) has the molecular formula C23H34ClNO4 and a molecular weight of 423.98 g/mol. Its IUPAC name is (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride.

Molecular Properties

Compound Name(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
PubChem CID52942996
Molecular FormulaC23H34ClNO4
Molecular Weight423.98 g/mol
Exact Mass423.22
IUPAC Name(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
SMILESCCCC[C@]1(CO)CC2C3Cc4ccc(OC)c5c4C2(CCN3C)C(O5)[C@@H]1O.Cl
InChIInChI=1S/C23H33NO4.ClH/c1-4-5-8-22(13-25)12-15-16-11-14-6-7-17(27-3)19-18(14)23(15,9-10-24(16)2)21(28-19)20(22)26;/h6-7,15-16,20-21,25-26H,4-5,8-13H2,1-3H3;1H/t15?,16?,20-,21?,22+,23?;/m0./s1
InChIKeyNQKUOSFIECALCP-ZJXIREJVSA-N
XLogP2.93
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.98
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(4R,6R,7S,7aR,12bS)-7,9-dimethoxy-3,6-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163835156
(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde
CID 22826311
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
2-[[(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]ethanol
CID 126538600
[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate
CID 22826316
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride?
The IUPAC name of (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride (CID 52942996) is (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride.
What is the SMILES notation for (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride?
The canonical SMILES for (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride is CCCC[C@]1(CO)CC2C3Cc4ccc(OC)c5c4C2(CCN3C)C(O5)[C@@H]1O.Cl.
What is the InChIKey of (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride?
The InChIKey is NQKUOSFIECALCP-ZJXIREJVSA-N. The full InChI is InChI=1S/C23H33NO4.ClH/c1-4-5-8-22(13-25)12-15-16-11-14-6-7-17(27-3)19-18(14)23(15,9-10-24(16)2)21(28-19)20(22)26;/h6-7,15-16,20-21,25-26H,4-5,8-13H2,1-3H3;1H/t15?,16?,20-,21?,22+,23?;/m0./s1.
What are the key properties of (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride?
(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride has a molecular weight of 423.98 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride is sourced from PubChem (CID 52942996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).