5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one

C18H18O7 — CID 14427389

IUPAC5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c2c(c(O)c1OC)C(=O)C(Cc1ccc(O)cc1)CO2
InChIInChI=1S/C18H18O7/c1-23-17-14(21)12-13(20)10(7-9-3-5-11(19)6-4-9)8-25-16(12)15(22)18(17)24-2/h3-6,10,19,21-22H,7-8H2,1-2H3
InChIKeyPGCPWPPPMWXCMG-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.25
Rot. Bonds4

About 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one

5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one (PubChem CID 14427389) has the molecular formula C18H18O7 and a molecular weight of 346.33 g/mol. Its IUPAC name is 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one
PubChem CID14427389
Molecular FormulaC18H18O7
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Name5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c2c(c(O)c1OC)C(=O)C(Cc1ccc(O)cc1)CO2
InChIInChI=1S/C18H18O7/c1-23-17-14(21)12-13(20)10(7-9-3-5-11(19)6-4-9)8-25-16(12)15(22)18(17)24-2/h3-6,10,19,21-22H,7-8H2,1-2H3
InChIKeyPGCPWPPPMWXCMG-UHFFFAOYSA-N
XLogP2.25
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one (CID 14427389) is 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one is COc1c(O)c2c(c(O)c1OC)C(=O)C(Cc1ccc(O)cc1)CO2.
What is the InChIKey of 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one?
The InChIKey is PGCPWPPPMWXCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-23-17-14(21)12-13(20)10(7-9-3-5-11(19)6-4-9)8-25-16(12)15(22)18(17)24-2/h3-6,10,19,21-22H,7-8H2,1-2H3.
What are the key properties of 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one?
5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one has a molecular weight of 346.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 14427389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).