(5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one

C17H14O6 — CID 162932779

IUPAC(5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one
SMILESO=C1O[C@H](c2ccc(O)c(O)c2)CC1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H14O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-7,16,18-21H,8H2/t16-/m0/s1
InChIKeyUBOOMSUOPIZYEU-INIZCTEOSA-N
MW314.29 g/mol
LogP2.58
Rot. Bonds2

About (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one

(5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one (PubChem CID 162932779) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one
PubChem CID162932779
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name(5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one
SMILESO=C1O[C@H](c2ccc(O)c(O)c2)CC1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H14O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-7,16,18-21H,8H2/t16-/m0/s1
InChIKeyUBOOMSUOPIZYEU-INIZCTEOSA-N
XLogP2.58
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.58
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(4-fluorophenyl)methylidene]-5-phenyloxolan-2-one
CID 10869267
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
CID 6474889
2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 53461819
5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one
CID 72802691
1,4-bis(3,4-dihydroxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 6454034
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one
CID 6474892
2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one
CID 171340810
(2R)-2-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 102145698
3-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]prop-2-enoic acid
CID 163097924
4-(2,3-dihydro-1,4-benzodioxin-3-yl)benzene-1,2-diol
CID 10149192
3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one
CID 68977069
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 162858034

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one?
The IUPAC name of (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one (CID 162932779) is (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one is O=C1O[C@H](c2ccc(O)c(O)c2)CC1=Cc1ccc(O)c(O)c1.
What is the InChIKey of (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one?
The InChIKey is UBOOMSUOPIZYEU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-7,16,18-21H,8H2/t16-/m0/s1.
What are the key properties of (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one?
(5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one has a molecular weight of 314.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 162932779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).