(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

C16H14O6 — CID 14159176

IUPAC(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC[C@H]1Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H14O6/c17-10-5-13(20)15-14(6-10)22-7-9(16(15)21)3-8-1-2-11(18)12(19)4-8/h1-2,4-6,9,17-20H,3,7H2/t9-/m1/s1
InChIKeyGVVKSKFIFOYDOK-SECBINFHSA-N
MW302.28 g/mol
LogP1.94
Rot. Bonds2

About (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 14159176) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID14159176
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC[C@H]1Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H14O6/c17-10-5-13(20)15-14(6-10)22-7-9(16(15)21)3-8-1-2-11(18)12(19)4-8/h1-2,4-6,9,17-20H,3,7H2/t9-/m1/s1
InChIKeyGVVKSKFIFOYDOK-SECBINFHSA-N
XLogP1.94
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (CID 14159176) is (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2OC[C@H]1Cc1ccc(O)c(O)c1.
What is the InChIKey of (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is GVVKSKFIFOYDOK-SECBINFHSA-N. The full InChI is InChI=1S/C16H14O6/c17-10-5-13(20)15-14(6-10)22-7-9(16(15)21)3-8-1-2-11(18)12(19)4-8/h1-2,4-6,9,17-20H,3,7H2/t9-/m1/s1.
What are the key properties of (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 302.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 14159176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).