(3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one

C11H14O5 — CID 162977541

IUPAC(3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one
SMILESO=C1O[C@H](/C=C/CO)[C@@H](O)/C1=C/C=C/CO
InChIInChI=1S/C11H14O5/c12-6-2-1-4-8-10(14)9(5-3-7-13)16-11(8)15/h1-5,9-10,12-14H,6-7H2/b2-1+,5-3+,8-4-/t9-,10+/m1/s1
InChIKeyIKZVKSMJMBFFAC-HNKVZWNZSA-N
MW226.23 g/mol
LogP-0.70
Rot. Bonds4

About (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one

(3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one (PubChem CID 162977541) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name(3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one
PubChem CID162977541
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one
SMILESO=C1O[C@H](/C=C/CO)[C@@H](O)/C1=C/C=C/CO
InChIInChI=1S/C11H14O5/c12-6-2-1-4-8-10(14)9(5-3-7-13)16-11(8)15/h1-5,9-10,12-14H,6-7H2/b2-1+,5-3+,8-4-/t9-,10+/m1/s1
InChIKeyIKZVKSMJMBFFAC-HNKVZWNZSA-N
XLogP-0.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one?
The IUPAC name of (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one (CID 162977541) is (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one.
What is the SMILES notation for (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one?
The canonical SMILES for (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one is O=C1O[C@H](/C=C/CO)[C@@H](O)/C1=C/C=C/CO.
What is the InChIKey of (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one?
The InChIKey is IKZVKSMJMBFFAC-HNKVZWNZSA-N. The full InChI is InChI=1S/C11H14O5/c12-6-2-1-4-8-10(14)9(5-3-7-13)16-11(8)15/h1-5,9-10,12-14H,6-7H2/b2-1+,5-3+,8-4-/t9-,10+/m1/s1.
What are the key properties of (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one?
(3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one has a molecular weight of 226.23 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one is sourced from PubChem (CID 162977541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).