4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C24H33NO4 — CID 3594360

IUPAC4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccccc1CCNCC1C(=O)OC2CC3=CCCC(C)C3(C)C(O)C21
InChIInChI=1S/C24H33NO4/c1-15-7-6-9-17-13-20-21(22(26)24(15,17)2)18(23(27)29-20)14-25-12-11-16-8-4-5-10-19(16)28-3/h4-5,8-10,15,18,20-22,25-26H,6-7,11-14H2,1-3H3
InChIKeyXTTGKVUTQFWVDF-UHFFFAOYSA-N
MW399.53 g/mol
LogP3.11
Rot. Bonds6

About 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3594360) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3594360
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccccc1CCNCC1C(=O)OC2CC3=CCCC(C)C3(C)C(O)C21
InChIInChI=1S/C24H33NO4/c1-15-7-6-9-17-13-20-21(22(26)24(15,17)2)18(23(27)29-20)14-25-12-11-16-8-4-5-10-19(16)28-3/h4-5,8-10,15,18,20-22,25-26H,6-7,11-14H2,1-3H3
InChIKeyXTTGKVUTQFWVDF-UHFFFAOYSA-N
XLogP3.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3594360) is 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COc1ccccc1CCNCC1C(=O)OC2CC3=CCCC(C)C3(C)C(O)C21.
What is the InChIKey of 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is XTTGKVUTQFWVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-15-7-6-9-17-13-20-21(22(26)24(15,17)2)18(23(27)29-20)14-25-12-11-16-8-4-5-10-19(16)28-3/h4-5,8-10,15,18,20-22,25-26H,6-7,11-14H2,1-3H3.
What are the key properties of 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 399.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3594360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).