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

C20H21NO5 — CID 10498393

IUPAC(4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(=O)C=C[C@@]3(O)[C@H]1[C@H]5O
InChIInChI=1S/C20H21NO5/c1-3-9-21-10-8-19-14-11-4-5-13(25-2)16(14)26-18(19)12(22)6-7-20(19,24)17(21)15(11)23/h3-7,15,17-18,23-24H,1,8-10H2,2H3/t15-,17+,18-,19-,20+/m0/s1
InChIKeyRIZZZOHDVFZLMU-AXDKOMKPSA-N
MW355.39 g/mol
LogP0.87
Rot. Bonds3

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

(4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 10498393) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID10498393
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(=O)C=C[C@@]3(O)[C@H]1[C@H]5O
InChIInChI=1S/C20H21NO5/c1-3-9-21-10-8-19-14-11-4-5-13(25-2)16(14)26-18(19)12(22)6-7-20(19,24)17(21)15(11)23/h3-7,15,17-18,23-24H,1,8-10H2,2H3/t15-,17+,18-,19-,20+/m0/s1
InChIKeyRIZZZOHDVFZLMU-AXDKOMKPSA-N
XLogP0.87
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(4R,4aS,7aR,12bS)-4a,13-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 139025660
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
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
(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,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
(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,4aR,7aR,12bR)-9-methoxy-4,12-dimethyl-7-methylidene-3-prop-2-enyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-4a-ol
CID 139351509
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 10498393) is (4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-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,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(=O)C=C[C@@]3(O)[C@H]1[C@H]5O.
What is the InChIKey of (4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is RIZZZOHDVFZLMU-AXDKOMKPSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-9-21-10-8-19-14-11-4-5-13(25-2)16(14)26-18(19)12(22)6-7-20(19,24)17(21)15(11)23/h3-7,15,17-18,23-24H,1,8-10H2,2H3/t15-,17+,18-,19-,20+/m0/s1.
What are the key properties of (4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 355.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 10498393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).