3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one

C14H15ClO6 — CID 146116190

IUPAC3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one
SMILESCC(O)C(O)C(Cl)Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIInChI=1S/C14H15ClO6/c1-6(16)13(19)10(15)5-9-3-7-2-8(17)4-11(18)12(7)14(20)21-9/h2-4,6,10,13,16-19H,5H2,1H3
InChIKeyDEGAEGGFINXVTE-UHFFFAOYSA-N
MW314.72 g/mol
LogP1.10
Rot. Bonds4

About 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one

3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one (PubChem CID 146116190) has the molecular formula C14H15ClO6 and a molecular weight of 314.72 g/mol. Its IUPAC name is 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one.

Molecular Properties

Compound Name3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one
PubChem CID146116190
Molecular FormulaC14H15ClO6
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Name3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one
SMILESCC(O)C(O)C(Cl)Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIInChI=1S/C14H15ClO6/c1-6(16)13(19)10(15)5-9-3-7-2-8(17)4-11(18)12(7)14(20)21-9/h2-4,6,10,13,16-19H,5H2,1H3
InChIKeyDEGAEGGFINXVTE-UHFFFAOYSA-N
XLogP1.10
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one?
The IUPAC name of 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one (CID 146116190) is 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one.
What is the SMILES notation for 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one?
The canonical SMILES for 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one is CC(O)C(O)C(Cl)Cc1cc2cc(O)cc(O)c2c(=O)o1.
What is the InChIKey of 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one?
The InChIKey is DEGAEGGFINXVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO6/c1-6(16)13(19)10(15)5-9-3-7-2-8(17)4-11(18)12(7)14(20)21-9/h2-4,6,10,13,16-19H,5H2,1H3.
What are the key properties of 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one?
3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one has a molecular weight of 314.72 g/mol, XLogP of 1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one is sourced from PubChem (CID 146116190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).