(1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol

C9H16O4 — CID 14190907

IUPAC(1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol
SMILESOCC[C@H]1[C@H](O)C=C(CO)[C@H]1CO
InChIInChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h3,7-13H,1-2,4-5H2/t7-,8-,9-/m1/s1
InChIKeySAITULATBVUCMQ-IWSPIJDZSA-N
MW188.22 g/mol
LogP-1.11
Rot. Bonds4

About (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol

(1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol (PubChem CID 14190907) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol
PubChem CID14190907
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol
SMILESOCC[C@H]1[C@H](O)C=C(CO)[C@H]1CO
InChIInChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h3,7-13H,1-2,4-5H2/t7-,8-,9-/m1/s1
InChIKeySAITULATBVUCMQ-IWSPIJDZSA-N
XLogP-1.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol?
The IUPAC name of (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol (CID 14190907) is (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol is OCC[C@H]1[C@H](O)C=C(CO)[C@H]1CO.
What is the InChIKey of (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol?
The InChIKey is SAITULATBVUCMQ-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h3,7-13H,1-2,4-5H2/t7-,8-,9-/m1/s1.
What are the key properties of (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol?
(1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol has a molecular weight of 188.22 g/mol, XLogP of -1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol is sourced from PubChem (CID 14190907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).