[(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

C20H19NO5 — CID 157412009

IUPAC[(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
SMILESCC(=O)O[C@@]12C=CC(=O)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C=O)[C@@H]2C5
InChIInChI=1S/C20H19NO5/c1-11-3-4-13-9-15-20(26-12(2)23)6-5-14(24)18-19(20,7-8-21(15)10-22)16(13)17(11)25-18/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+,19+,20-/m1/s1
InChIKeyQXDUTUVELGQKKW-XFWGSAIBSA-N
MW353.37 g/mol
LogP1.22
Rot. Bonds2

About [(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

[(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 (PubChem CID 157412009) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157412009
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[(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
SMILESCC(=O)O[C@@]12C=CC(=O)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C=O)[C@@H]2C5
InChIInChI=1S/C20H19NO5/c1-11-3-4-13-9-15-20(26-12(2)23)6-5-14(24)18-19(20,7-8-21(15)10-22)16(13)17(11)25-18/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+,19+,20-/m1/s1
InChIKeyQXDUTUVELGQKKW-XFWGSAIBSA-N
XLogP1.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(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,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane
CID 158409689
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;acetyl acetate
CID 159446008
(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one
CID 70957348
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
[(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 10002522
(4R,4aS,7aR,12bS)-3-(2-ethylphenyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10994777
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
4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42610384

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@]12C=CC(=O)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C=O)[C@@H]2C5.
What is the InChIKey of [(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?
The InChIKey is QXDUTUVELGQKKW-XFWGSAIBSA-N. The full InChI is InChI=1S/C20H19NO5/c1-11-3-4-13-9-15-20(26-12(2)23)6-5-14(24)18-19(20,7-8-21(15)10-22)16(13)17(11)25-18/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+,19+,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 353.37 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157412009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).