(4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one

C12H22O4 — CID 122186299

IUPAC(4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one
SMILESC[C@@H](O)CCCCCC[C@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C12H22O4/c1-9(13)6-4-2-3-5-7-11-10(14)8-12(15)16-11/h9-11,13-14H,2-8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyPZPWIVLDUYGWEU-OUAUKWLOSA-N
MW230.30 g/mol
LogP1.38
Rot. Bonds7

About (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one

(4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one (PubChem CID 122186299) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one
PubChem CID122186299
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one
SMILESC[C@@H](O)CCCCCC[C@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C12H22O4/c1-9(13)6-4-2-3-5-7-11-10(14)8-12(15)16-11/h9-11,13-14H,2-8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyPZPWIVLDUYGWEU-OUAUKWLOSA-N
XLogP1.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one?
The IUPAC name of (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one (CID 122186299) is (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one is C[C@@H](O)CCCCCC[C@H]1OC(=O)C[C@@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one?
The InChIKey is PZPWIVLDUYGWEU-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(13)6-4-2-3-5-7-11-10(14)8-12(15)16-11/h9-11,13-14H,2-8H2,1H3/t9-,10+,11-/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one?
(4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one has a molecular weight of 230.30 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one is sourced from PubChem (CID 122186299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).