(3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C18H20NO4+ — CID 162270232

IUPAC(3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)C(C2)[N@+](C)(O)CC[C@]314
InChIInChI=1S/C18H20NO4/c1-10-3-4-11-9-13-18(21)6-5-12(20)16-17(18,7-8-19(13,2)22)14(11)15(10)23-16/h3-6,13,16,21-22H,7-9H2,1-2H3/q+1/t13?,16-,17-,18+,19+/m0/s1
InChIKeyNXFBXWOIFYFXBC-ILCIXLSASA-N
MW314.36 g/mol
LogP1.03
Rot. Bonds

About (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 162270232) has the molecular formula C18H20NO4+ and a molecular weight of 314.36 g/mol. Its IUPAC name is (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound Name(3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID162270232
Molecular FormulaC18H20NO4+
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name(3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)C(C2)[N@+](C)(O)CC[C@]314
InChIInChI=1S/C18H20NO4/c1-10-3-4-11-9-13-18(21)6-5-12(20)16-17(18,7-8-19(13,2)22)14(11)15(10)23-16/h3-6,13,16,21-22H,7-9H2,1-2H3/q+1/t13?,16-,17-,18+,19+/m0/s1
InChIKeyNXFBXWOIFYFXBC-ILCIXLSASA-N
XLogP1.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
[(4R,4aS,7aR,12bS)-3-formyl-9-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 157412009
(1S,5S,13R,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 118370688
(1S,5S,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 123155089
(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
CID 138706462
4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42610384
(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10381667
(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
bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
CID 90025535

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The IUPAC name of (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 162270232) is (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.
What is the SMILES notation for (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The canonical SMILES for (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is Cc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)C(C2)[N@+](C)(O)CC[C@]314.
What is the InChIKey of (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The InChIKey is NXFBXWOIFYFXBC-ILCIXLSASA-N. The full InChI is InChI=1S/C18H20NO4/c1-10-3-4-11-9-13-18(21)6-5-12(20)16-17(18,7-8-19(13,2)22)14(11)15(10)23-16/h3-6,13,16,21-22H,7-9H2,1-2H3/q+1/t13?,16-,17-,18+,19+/m0/s1.
What are the key properties of (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
(3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 314.36 g/mol, XLogP of 1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,7aR,12bS)-3,4a-dihydroxy-3,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 162270232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).