(5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one

C11H12O4 — CID 45093080

IUPAC(5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
SMILESO=C1CC[C@H](Cc2ccc(O)c(O)c2)O1
InChIInChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1
InChIKeyZNXXWTPQHVLMQT-MRVPVSSYSA-N
MW208.21 g/mol
LogP1.35
Rot. Bonds2

About (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one

(5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one (PubChem CID 45093080) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
PubChem CID45093080
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
SMILESO=C1CC[C@H](Cc2ccc(O)c(O)c2)O1
InChIInChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1
InChIKeyZNXXWTPQHVLMQT-MRVPVSSYSA-N
XLogP1.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one (CID 45093080) is (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one is O=C1CC[C@H](Cc2ccc(O)c(O)c2)O1.
What is the InChIKey of (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one?
The InChIKey is ZNXXWTPQHVLMQT-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1.
What are the key properties of (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one?
(5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one has a molecular weight of 208.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 45093080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).