(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

C13H18O6 — CID 10516168

IUPAC(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESC=CCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@@H]31
InChIInChI=1S/C13H18O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h2,8-10,14,16H,1,3-7H2/t8-,9+,10+,12+,13-/m1/s1
InChIKeyWJGRKXJJOKLJRW-YTCQTTRASA-N
MW270.28 g/mol
LogP-0.27
Rot. Bonds4

About (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (PubChem CID 10516168) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.

Molecular Properties

Compound Name(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
PubChem CID10516168
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESC=CCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@@H]31
InChIInChI=1S/C13H18O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h2,8-10,14,16H,1,3-7H2/t8-,9+,10+,12+,13-/m1/s1
InChIKeyWJGRKXJJOKLJRW-YTCQTTRASA-N
XLogP-0.27
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-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

Syringolide 2
CID 10957551
Syringolide 1
CID 11747697
4,7-Dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 73083948
(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-propyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 44471018
2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid
CID 70380370
7-Heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 85345511
3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 89194671
2-[(4-Hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid
CID 123961678
(1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 172749823
(Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid
CID 175115791
(1R,4R,5S,7R,8S)-7-heptyl-4-hydroxy-7-methoxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 9995768
(3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one
CID 10528748

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The IUPAC name of (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (CID 10516168) is (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.
What is the SMILES notation for (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The canonical SMILES for (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is C=CCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@@H]31.
What is the InChIKey of (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The InChIKey is WJGRKXJJOKLJRW-YTCQTTRASA-N. The full InChI is InChI=1S/C13H18O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h2,8-10,14,16H,1,3-7H2/t8-,9+,10+,12+,13-/m1/s1.
What are the key properties of (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one has a molecular weight of 270.28 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is sourced from PubChem (CID 10516168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).