2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one

C20H16O5 — CID 10830657

IUPAC2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one
SMILESCOc1cc(-c2ccc3cccc4c3c2C(=O)C(O)C4O)ccc1O
InChIInChI=1S/C20H16O5/c1-25-15-9-11(6-8-14(15)21)12-7-5-10-3-2-4-13-16(10)17(12)19(23)20(24)18(13)22/h2-9,18,20-22,24H,1H3
InChIKeyIXESIDXHOPLUCB-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.81
Rot. Bonds2

About 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one

2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one (PubChem CID 10830657) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one
PubChem CID10830657
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one
SMILESCOc1cc(-c2ccc3cccc4c3c2C(=O)C(O)C4O)ccc1O
InChIInChI=1S/C20H16O5/c1-25-15-9-11(6-8-14(15)21)12-7-5-10-3-2-4-13-16(10)17(12)19(23)20(24)18(13)22/h2-9,18,20-22,24H,1H3
InChIKeyIXESIDXHOPLUCB-UHFFFAOYSA-N
XLogP2.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one?
The IUPAC name of 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one (CID 10830657) is 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one.
What is the SMILES notation for 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one?
The canonical SMILES for 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one is COc1cc(-c2ccc3cccc4c3c2C(=O)C(O)C4O)ccc1O.
What is the InChIKey of 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one?
The InChIKey is IXESIDXHOPLUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-25-15-9-11(6-8-14(15)21)12-7-5-10-3-2-4-13-16(10)17(12)19(23)20(24)18(13)22/h2-9,18,20-22,24H,1H3.
What are the key properties of 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one?
2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one has a molecular weight of 336.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrophenalen-1-one is sourced from PubChem (CID 10830657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).