6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one

C9H12O5 — CID 19010986

IUPAC6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one
SMILESO=C1C=C2CC(O)C(O)C(O)C2CO1
InChIInChI=1S/C9H12O5/c10-6-1-4-2-7(11)14-3-5(4)8(12)9(6)13/h2,5-6,8-10,12-13H,1,3H2
InChIKeyRTCFSHPOELZHDW-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.43
Rot. Bonds

About 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one

6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one (PubChem CID 19010986) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one.

Molecular Properties

Compound Name6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one
PubChem CID19010986
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one
SMILESO=C1C=C2CC(O)C(O)C(O)C2CO1
InChIInChI=1S/C9H12O5/c10-6-1-4-2-7(11)14-3-5(4)8(12)9(6)13/h2,5-6,8-10,12-13H,1,3H2
InChIKeyRTCFSHPOELZHDW-UHFFFAOYSA-N
XLogP-1.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one?
The IUPAC name of 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one (CID 19010986) is 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one.
What is the SMILES notation for 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one?
The canonical SMILES for 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one is O=C1C=C2CC(O)C(O)C(O)C2CO1.
What is the InChIKey of 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one?
The InChIKey is RTCFSHPOELZHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c10-6-1-4-2-7(11)14-3-5(4)8(12)9(6)13/h2,5-6,8-10,12-13H,1,3H2.
What are the key properties of 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one?
6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one has a molecular weight of 200.19 g/mol, XLogP of -1.43, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydroisochromen-3-one is sourced from PubChem (CID 19010986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).