7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

C20H36O6 — CID 134842825

IUPAC7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC1CC2CC(CC(=O)O2)O1
InChIInChI=1S/C20H36O6/c1-2-3-4-5-6-7-14(21)8-15(22)9-16(23)10-17-11-18-12-19(25-17)13-20(24)26-18/h14-19,21-23H,2-13H2,1H3/t14-,15-,16-,17?,18?,19?/m1/s1
InChIKeyJUGNVZAVZDAHMJ-TWKMLSECSA-N
MW372.50 g/mol
LogP2.46
Rot. Bonds12

About 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 134842825) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID134842825
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC1CC2CC(CC(=O)O2)O1
InChIInChI=1S/C20H36O6/c1-2-3-4-5-6-7-14(21)8-15(22)9-16(23)10-17-11-18-12-19(25-17)13-20(24)26-18/h14-19,21-23H,2-13H2,1H3/t14-,15-,16-,17?,18?,19?/m1/s1
InChIKeyJUGNVZAVZDAHMJ-TWKMLSECSA-N
XLogP2.46
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-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

(2R)-2-(2,4,6,8,10-pentahydroxypentacosyl)-2,3-dihydropyran-6-one
CID 53355124
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
CID 75995977
hentriacontane-14,16-diol
CID 87514654
triacontane-6,8-diol
CID 85096450
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
CID 162818844
(5S,7R)-dodecane-5,7-diol
CID 12060471
(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
CID 157213334
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 134842825) is 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is CCCCCCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC1CC2CC(CC(=O)O2)O1.
What is the InChIKey of 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is JUGNVZAVZDAHMJ-TWKMLSECSA-N. The full InChI is InChI=1S/C20H36O6/c1-2-3-4-5-6-7-14(21)8-15(22)9-16(23)10-17-11-18-12-19(25-17)13-20(24)26-18/h14-19,21-23H,2-13H2,1H3/t14-,15-,16-,17?,18?,19?/m1/s1.
What are the key properties of 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 372.50 g/mol, XLogP of 2.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 134842825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).