3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione

C16H18O7 — CID 123589995

IUPAC3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione
SMILESCOc1cc(C2OC3CC(=O)CC(=O)C3C(O)C2O)ccc1O
InChIInChI=1S/C16H18O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-4,12-16,18,20-21H,5-6H2,1H3
InChIKeyIIFBHIGDZOGFEC-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.11
Rot. Bonds2

About 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione

3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione (PubChem CID 123589995) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione.

Molecular Properties

Compound Name3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione
PubChem CID123589995
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione
SMILESCOc1cc(C2OC3CC(=O)CC(=O)C3C(O)C2O)ccc1O
InChIInChI=1S/C16H18O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-4,12-16,18,20-21H,5-6H2,1H3
InChIKeyIIFBHIGDZOGFEC-UHFFFAOYSA-N
XLogP0.11
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione?
The IUPAC name of 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione (CID 123589995) is 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione.
What is the SMILES notation for 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione?
The canonical SMILES for 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione is COc1cc(C2OC3CC(=O)CC(=O)C3C(O)C2O)ccc1O.
What is the InChIKey of 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione?
The InChIKey is IIFBHIGDZOGFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-4,12-16,18,20-21H,5-6H2,1H3.
What are the key properties of 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione?
3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione has a molecular weight of 322.31 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione is sourced from PubChem (CID 123589995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).