6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one

C16H20O7 — CID 162815628

IUPAC6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILESCOc1cc2c(c(O)c1OC)C(=O)OC1CC(CCCO)OC21
InChIInChI=1S/C16H20O7/c1-20-10-7-9-12(13(18)15(10)21-2)16(19)23-11-6-8(4-3-5-17)22-14(9)11/h7-8,11,14,17-18H,3-6H2,1-2H3
InChIKeyYJAAFPMLPPQOOG-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.55
Rot. Bonds5

About 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one

6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one (PubChem CID 162815628) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one.

Molecular Properties

Compound Name6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
PubChem CID162815628
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILESCOc1cc2c(c(O)c1OC)C(=O)OC1CC(CCCO)OC21
InChIInChI=1S/C16H20O7/c1-20-10-7-9-12(13(18)15(10)21-2)16(19)23-11-6-8(4-3-5-17)22-14(9)11/h7-8,11,14,17-18H,3-6H2,1-2H3
InChIKeyYJAAFPMLPPQOOG-UHFFFAOYSA-N
XLogP1.55
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The IUPAC name of 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one (CID 162815628) is 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one.
What is the SMILES notation for 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The canonical SMILES for 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one is COc1cc2c(c(O)c1OC)C(=O)OC1CC(CCCO)OC21.
What is the InChIKey of 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The InChIKey is YJAAFPMLPPQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-20-10-7-9-12(13(18)15(10)21-2)16(19)23-11-6-8(4-3-5-17)22-14(9)11/h7-8,11,14,17-18H,3-6H2,1-2H3.
What are the key properties of 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one has a molecular weight of 324.33 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one is sourced from PubChem (CID 162815628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).