(12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C19H21NO4 — CID 90392219

IUPAC(12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESC=CCN1CC[C@@]23c4c5ccc(O)c4CC1C2(O)CCC(=O)C3O5
InChIInChI=1S/C19H21NO4/c1-2-8-20-9-7-18-16-11-10-15(20)19(18,23)6-5-13(22)17(18)24-14(16)4-3-12(11)21/h2-4,15,17,21,23H,1,5-10H2/t15?,17?,18-,19?/m0/s1
InChIKeyBAMVURWMLCNMKJ-BNQPFWKLSA-N
MW327.38 g/mol
LogP1.30
Rot. Bonds2

About (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 90392219) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID90392219
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESC=CCN1CC[C@@]23c4c5ccc(O)c4CC1C2(O)CCC(=O)C3O5
InChIInChI=1S/C19H21NO4/c1-2-8-20-9-7-18-16-11-10-15(20)19(18,23)6-5-13(22)17(18)24-14(16)4-3-12(11)21/h2-4,15,17,21,23H,1,5-10H2/t15?,17?,18-,19?/m0/s1
InChIKeyBAMVURWMLCNMKJ-BNQPFWKLSA-N
XLogP1.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 66624200
(4R,4aS,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303884
(4aR,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303879
(4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one chloride
CID 129010253
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydroiodide
CID 174234354
4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 22184317
(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrate;hydrochloride
CID 117072402
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;sulfuric acid
CID 53341011
(3R,4S,4aS,12bR)-4a,11-dihydroxy-3-methyl-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50915621
(4aS,7aR,12bS)-9-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]ethoxy]-4a-hydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118480163
(4R,4aS,7aR,12bS)-4a-hydroxy-3-prop-2-enyl-9-trimethylsilyloxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163323129
[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] dihydrogen phosphate
CID 10341327

Frequently Asked Questions

What is the IUPAC name of (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 90392219) is (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is C=CCN1CC[C@@]23c4c5ccc(O)c4CC1C2(O)CCC(=O)C3O5.
What is the InChIKey of (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is BAMVURWMLCNMKJ-BNQPFWKLSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-16-11-10-15(20)19(18,23)6-5-13(22)17(18)24-14(16)4-3-12(11)21/h2-4,15,17,21,23H,1,5-10H2/t15?,17?,18-,19?/m0/s1.
What are the key properties of (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 327.38 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 90392219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).