(4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one

C13H22O4 — CID 101251216

IUPAC(4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one
SMILESCCCC(O)C(O)/C=C\C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C13H22O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-12,14-15H,3,5,7-8H2,1-2H3/b6-4-/t9-,10?,11?,12+/m1/s1
InChIKeySUNFUEXEDPIITD-ZZVJMFFZSA-N
MW242.31 g/mol
LogP1.41
Rot. Bonds6

About (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one

(4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one (PubChem CID 101251216) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one
PubChem CID101251216
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one
SMILESCCCC(O)C(O)/C=C\C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C13H22O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-12,14-15H,3,5,7-8H2,1-2H3/b6-4-/t9-,10?,11?,12+/m1/s1
InChIKeySUNFUEXEDPIITD-ZZVJMFFZSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 25156436
(5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one
CID 118727262
(5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one
CID 118727263
(5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one
CID 118727264
methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate
CID 90673601
methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate
CID 90673600
Trans-8-hydroxy-3-methyldodec-cis-6-en-4-olide
CID 101251214
Trans-8-acetoxy-3-methyldodec-cis-6-en-4-olide
CID 101251215
Amphidinolide J
CID 101644808
CID 130876180
CID 130876180
(6Z,9S)-3,4-trans-9-hydroxy-3-methyldodec-6-en-4-olide
CID 139583303
Stagonolide G
CID 139585129

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one?
The IUPAC name of (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one (CID 101251216) is (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one.
What is the SMILES notation for (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one?
The canonical SMILES for (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one is CCCC(O)C(O)/C=C\C[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one?
The InChIKey is SUNFUEXEDPIITD-ZZVJMFFZSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-12,14-15H,3,5,7-8H2,1-2H3/b6-4-/t9-,10?,11?,12+/m1/s1.
What are the key properties of (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one?
(4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(Z)-4,5-dihydroxyoct-2-enyl]-4-methyloxolan-2-one is sourced from PubChem (CID 101251216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).