(4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C19H23NO5 — CID 118148880

IUPAC(4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)C[C@@H](O)[C@@]4(O)C(C2)N(C)CC(C)[C@]314
InChIInChI=1S/C19H23NO5/c1-9-8-20(2)13-6-10-4-5-12(24-3)16-15(10)18(9)17(25-16)11(21)7-14(22)19(13,18)23/h4-5,9,13-14,17,22-23H,6-8H2,1-3H3/t9?,13?,14-,17+,18+,19+/m1/s1
InChIKeyQQBHSLOMTGVJCP-GAIPXPDNSA-N
MW345.40 g/mol
LogP0.26
Rot. Bonds1

About (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 118148880) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID118148880
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)C[C@@H](O)[C@@]4(O)C(C2)N(C)CC(C)[C@]314
InChIInChI=1S/C19H23NO5/c1-9-8-20(2)13-6-10-4-5-12(24-3)16-15(10)18(9)17(25-16)11(21)7-14(22)19(13,18)23/h4-5,9,13-14,17,22-23H,6-8H2,1-3H3/t9?,13?,14-,17+,18+,19+/m1/s1
InChIKeyQQBHSLOMTGVJCP-GAIPXPDNSA-N
XLogP0.26
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 118148880) is (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1ccc2c3c1O[C@H]1C(=O)C[C@@H](O)[C@@]4(O)C(C2)N(C)CC(C)[C@]314.
What is the InChIKey of (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is QQBHSLOMTGVJCP-GAIPXPDNSA-N. The full InChI is InChI=1S/C19H23NO5/c1-9-8-20(2)13-6-10-4-5-12(24-3)16-15(10)18(9)17(25-16)11(21)7-14(22)19(13,18)23/h4-5,9,13-14,17,22-23H,6-8H2,1-3H3/t9?,13?,14-,17+,18+,19+/m1/s1.
What are the key properties of (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 345.40 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 118148880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).