(5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one

C14H18O5 — CID 101459515

IUPAC(5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
SMILESC/C=C/C=C/C(=O)C[C@H](O)[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C14H18O5/c1-4-5-6-7-10(15)8-11(16)14(3)12(17)9(2)13(18)19-14/h4-7,11,16-17H,8H2,1-3H3/b5-4+,7-6+/t11-,14-/m0/s1
InChIKeyMPGNEXMCCPAGHU-UDIXOPJFSA-N
MW266.29 g/mol
LogP1.59
Rot. Bonds5

About (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one

(5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one (PubChem CID 101459515) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
PubChem CID101459515
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
SMILESC/C=C/C=C/C(=O)C[C@H](O)[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C14H18O5/c1-4-5-6-7-10(15)8-11(16)14(3)12(17)9(2)13(18)19-14/h4-7,11,16-17H,8H2,1-3H3/b5-4+,7-6+/t11-,14-/m0/s1
InChIKeyMPGNEXMCCPAGHU-UDIXOPJFSA-N
XLogP1.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Hydroxyvertinolide
CID 139587751
2-(1-hydroxyprop-2-enyl)-4-[(E)-pent-1-enyl]-2,5-dihydrofuran-3-carboxylic acid
CID 56683161
Saturnispol F
CID 139590671
Qinlactone A
CID 156581956
Qinlactone B
CID 156581957
Vertinolide
CID 54687856
(+/-)-Vertinolide
CID 54686508
Canangalia E
CID 171119451
(+)-Vertinolide
CID 92529307
Tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 586546
1,3-Cyclohexadiene-1-carboxylic acid, 5-hydroxy-6-methoxy-, 1,1-dimethylethyl ester, trans-
CID 91715824
Claviridic acid E
CID 163184318

Frequently Asked Questions

What is the IUPAC name of (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one?
The IUPAC name of (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one (CID 101459515) is (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one.
What is the SMILES notation for (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one?
The canonical SMILES for (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one is C/C=C/C=C/C(=O)C[C@H](O)[C@]1(C)OC(=O)C(C)=C1O.
What is the InChIKey of (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one?
The InChIKey is MPGNEXMCCPAGHU-UDIXOPJFSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-5-6-7-10(15)8-11(16)14(3)12(17)9(2)13(18)19-14/h4-7,11,16-17H,8H2,1-3H3/b5-4+,7-6+/t11-,14-/m0/s1.
What are the key properties of (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one?
(5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one has a molecular weight of 266.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one is sourced from PubChem (CID 101459515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).