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

C18H18O7 — CID 53305863

IUPAC1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OCC(O)COCCO)cc(O)c12
InChIInChI=1S/C18H18O7/c19-5-6-23-9-11(20)10-24-12-7-14(21)17-16(8-12)25-15-4-2-1-3-13(15)18(17)22/h1-4,7-8,11,19-21H,5-6,9-10H2
InChIKeySQVKPNBZCABEJM-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.40
Rot. Bonds7

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

1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one (PubChem CID 53305863) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one
PubChem CID53305863
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OCC(O)COCCO)cc(O)c12
InChIInChI=1S/C18H18O7/c19-5-6-23-9-11(20)10-24-12-7-14(21)17-16(8-12)25-15-4-2-1-3-13(15)18(17)22/h1-4,7-8,11,19-21H,5-6,9-10H2
InChIKeySQVKPNBZCABEJM-UHFFFAOYSA-N
XLogP1.40
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-hydroxyethoxy)propoxy]xanthen-9-one?
The IUPAC name of 1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one (CID 53305863) is 1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one.
What is the SMILES notation for 1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one?
The canonical SMILES for 1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one is O=c1c2ccccc2oc2cc(OCC(O)COCCO)cc(O)c12.
What is the InChIKey of 1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one?
The InChIKey is SQVKPNBZCABEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c19-5-6-23-9-11(20)10-24-12-7-14(21)17-16(8-12)25-15-4-2-1-3-13(15)18(17)22/h1-4,7-8,11,19-21H,5-6,9-10H2.
What are the key properties of 1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one?
1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one has a molecular weight of 346.34 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one is sourced from PubChem (CID 53305863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).