1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one

C21H25NO5 — CID 73351008

IUPAC1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one
SMILESCCCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C21H25NO5/c1-2-3-6-9-22-12-14(23)13-26-15-10-17(24)20-19(11-15)27-18-8-5-4-7-16(18)21(20)25/h4-5,7-8,10-11,14,22-24H,2-3,6,9,12-13H2,1H3
InChIKeyGXICEVPXMVPBST-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.17
Rot. Bonds9

About 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one

1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one (PubChem CID 73351008) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one
PubChem CID73351008
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one
SMILESCCCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C21H25NO5/c1-2-3-6-9-22-12-14(23)13-26-15-10-17(24)20-19(11-15)27-18-8-5-4-7-16(18)21(20)25/h4-5,7-8,10-11,14,22-24H,2-3,6,9,12-13H2,1H3
InChIKeyGXICEVPXMVPBST-UHFFFAOYSA-N
XLogP3.17
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one?
The IUPAC name of 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one (CID 73351008) is 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one.
What is the SMILES notation for 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one?
The canonical SMILES for 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one is CCCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one?
The InChIKey is GXICEVPXMVPBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-3-6-9-22-12-14(23)13-26-15-10-17(24)20-19(11-15)27-18-8-5-4-7-16(18)21(20)25/h4-5,7-8,10-11,14,22-24H,2-3,6,9,12-13H2,1H3.
What are the key properties of 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one?
1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one has a molecular weight of 371.43 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]xanthen-9-one is sourced from PubChem (CID 73351008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).