(3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C24H33NO4 — CID 7078298

IUPAC(3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12
InChIInChI=1S/C24H33NO4/c1-15-6-5-9-24(2)12-22-17(11-19(15)24)18(23(26)29-22)14-25-13-16-7-8-20(27-3)21(10-16)28-4/h7-8,10,17-19,22,25H,1,5-6,9,11-14H2,2-4H3/t17-,18+,19+,22-,24-/m1/s1
InChIKeyUNCXCKBXOLLLTG-HAYPCEDWSA-N
MW399.53 g/mol
LogP4.11
Rot. Bonds6

About (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 7078298) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID7078298
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name(3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12
InChIInChI=1S/C24H33NO4/c1-15-6-5-9-24(2)12-22-17(11-19(15)24)18(23(26)29-22)14-25-13-16-7-8-20(27-3)21(10-16)28-4/h7-8,10,17-19,22,25H,1,5-6,9,11-14H2,2-4H3/t17-,18+,19+,22-,24-/m1/s1
InChIKeyUNCXCKBXOLLLTG-HAYPCEDWSA-N
XLogP4.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 7078298) is (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12.
What is the InChIKey of (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is UNCXCKBXOLLLTG-HAYPCEDWSA-N. The full InChI is InChI=1S/C24H33NO4/c1-15-6-5-9-24(2)12-22-17(11-19(15)24)18(23(26)29-22)14-25-13-16-7-8-20(27-3)21(10-16)28-4/h7-8,10,17-19,22,25H,1,5-6,9,11-14H2,2-4H3/t17-,18+,19+,22-,24-/m1/s1.
What are the key properties of (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 399.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 7078298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).