(4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C20H23NO4 — CID 174443129

IUPAC(4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCc1cc(O)c2c3c1C[C@H]1N(C4CC4)CC[C@@]34[C@@H](O2)C(=O)CC[C@@]14O
InChIInChI=1S/C20H23NO4/c1-10-8-14(23)17-16-12(10)9-15-20(24)5-4-13(22)18(25-17)19(16,20)6-7-21(15)11-2-3-11/h8,11,15,18,23-24H,2-7,9H2,1H3/t15-,18+,19+,20-/m1/s1
InChIKeyUIJVYZIDTOQLIL-XFWGSAIBSA-N
MW341.41 g/mol
LogP1.59
Rot. Bonds1

About (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 174443129) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID174443129
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCc1cc(O)c2c3c1C[C@H]1N(C4CC4)CC[C@@]34[C@@H](O2)C(=O)CC[C@@]14O
InChIInChI=1S/C20H23NO4/c1-10-8-14(23)17-16-12(10)9-15-20(24)5-4-13(22)18(25-17)19(16,20)6-7-21(15)11-2-3-11/h8,11,15,18,23-24H,2-7,9H2,1H3/t15-,18+,19+,20-/m1/s1
InChIKeyUIJVYZIDTOQLIL-XFWGSAIBSA-N
XLogP1.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-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 (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 174443129) is (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is Cc1cc(O)c2c3c1C[C@H]1N(C4CC4)CC[C@@]34[C@@H](O2)C(=O)CC[C@@]14O.
What is the InChIKey of (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is UIJVYZIDTOQLIL-XFWGSAIBSA-N. The full InChI is InChI=1S/C20H23NO4/c1-10-8-14(23)17-16-12(10)9-15-20(24)5-4-13(22)18(25-17)19(16,20)6-7-21(15)11-2-3-11/h8,11,15,18,23-24H,2-7,9H2,1H3/t15-,18+,19+,20-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 341.41 g/mol, XLogP of 1.59, 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-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 174443129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).