7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one

C14H12O5 — CID 163070367

IUPAC7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one
SMILESCC1=CC2=Cc3cc(O)cc(O)c3C(=O)C2(O)CO1
InChIInChI=1S/C14H12O5/c1-7-2-9-3-8-4-10(15)5-11(16)12(8)13(17)14(9,18)6-19-7/h2-5,15-16,18H,6H2,1H3
InChIKeyXOVRKSIVJVEJQA-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.34
Rot. Bonds

About 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one

7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one (PubChem CID 163070367) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one.

Molecular Properties

Compound Name7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one
PubChem CID163070367
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one
SMILESCC1=CC2=Cc3cc(O)cc(O)c3C(=O)C2(O)CO1
InChIInChI=1S/C14H12O5/c1-7-2-9-3-8-4-10(15)5-11(16)12(8)13(17)14(9,18)6-19-7/h2-5,15-16,18H,6H2,1H3
InChIKeyXOVRKSIVJVEJQA-UHFFFAOYSA-N
XLogP1.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one?
The IUPAC name of 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one (CID 163070367) is 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one.
What is the SMILES notation for 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one?
The canonical SMILES for 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one is CC1=CC2=Cc3cc(O)cc(O)c3C(=O)C2(O)CO1.
What is the InChIKey of 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one?
The InChIKey is XOVRKSIVJVEJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-7-2-9-3-8-4-10(15)5-11(16)12(8)13(17)14(9,18)6-19-7/h2-5,15-16,18H,6H2,1H3.
What are the key properties of 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one?
7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one has a molecular weight of 260.25 g/mol, XLogP of 1.34, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one is sourced from PubChem (CID 163070367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).