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

C19H31NO4 — CID 3843022

IUPAC4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOCCCNCC1C(=O)OC2CC3=CCCC(C)C3(C)C(O)C21
InChIInChI=1S/C19H31NO4/c1-12-6-4-7-13-10-15-16(17(21)19(12,13)2)14(18(22)24-15)11-20-8-5-9-23-3/h7,12,14-17,20-21H,4-6,8-11H2,1-3H3
InChIKeyGNINEHFCMDABQY-UHFFFAOYSA-N
MW337.46 g/mol
LogP1.90
Rot. Bonds6

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

4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3843022) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3843022
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOCCCNCC1C(=O)OC2CC3=CCCC(C)C3(C)C(O)C21
InChIInChI=1S/C19H31NO4/c1-12-6-4-7-13-10-15-16(17(21)19(12,13)2)14(18(22)24-15)11-20-8-5-9-23-3/h7,12,14-17,20-21H,4-6,8-11H2,1-3H3
InChIKeyGNINEHFCMDABQY-UHFFFAOYSA-N
XLogP1.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.90
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-[(3-methoxypropylamino)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-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3843022) is 4-hydroxy-3-[(3-methoxypropylamino)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-[(3-methoxypropylamino)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-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COCCCNCC1C(=O)OC2CC3=CCCC(C)C3(C)C(O)C21.
What is the InChIKey of 4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is GNINEHFCMDABQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-12-6-4-7-13-10-15-16(17(21)19(12,13)2)14(18(22)24-15)11-20-8-5-9-23-3/h7,12,14-17,20-21H,4-6,8-11H2,1-3H3.
What are the key properties of 4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 337.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3843022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).