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

C20H19NO5 — CID 100981783

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C(=O)C2CC2)[C@H]1O5
InChIInChI=1S/C20H19NO5/c22-12-4-3-11-9-14-20(25)6-5-13(23)17-19(20,15(11)16(12)26-17)7-8-21(14)18(24)10-1-2-10/h3-6,10,14,17,22,25H,1-2,7-9H2/t14-,17+,19+,20-/m1/s1
InChIKeyHARNHQXFPSVTEH-PEFDPPPMSA-N
MW353.37 g/mol
LogP0.83
Rot. Bonds1

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

(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 100981783) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID100981783
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C(=O)C2CC2)[C@H]1O5
InChIInChI=1S/C20H19NO5/c22-12-4-3-11-9-14-20(25)6-5-13(23)17-19(20,15(11)16(12)26-17)7-8-21(14)18(24)10-1-2-10/h3-6,10,14,17,22,25H,1-2,7-9H2/t14-,17+,19+,20-/m1/s1
InChIKeyHARNHQXFPSVTEH-PEFDPPPMSA-N
XLogP0.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
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)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
[(4R,4aS,7aR,12bS)-3-carbamoyl-4a-hydroxy-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 134844276
(1S,5R,13S,19R)-8-hydroxy-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-2,7,9,11-tetraen-4-one
CID 15605737
(4R,7aR)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162137280
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
bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
CID 86270963
(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,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 153285877
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 100981783) is (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is O=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C(=O)C2CC2)[C@H]1O5.
What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is HARNHQXFPSVTEH-PEFDPPPMSA-N. The full InChI is InChI=1S/C20H19NO5/c22-12-4-3-11-9-14-20(25)6-5-13(23)17-19(20,15(11)16(12)26-17)7-8-21(14)18(24)10-1-2-10/h3-6,10,14,17,22,25H,1-2,7-9H2/t14-,17+,19+,20-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 353.37 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 100981783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).