3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol

C7H12O4 — CID 123680482

IUPAC3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol
SMILESCC1OC2OC2C(C)OC1O
InChIInChI=1S/C7H12O4/c1-3-5-7(11-5)10-4(2)6(8)9-3/h3-8H,1-2H3
InChIKeyZYNDDBGNRBCNLZ-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.15
Rot. Bonds

About 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol

3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol (PubChem CID 123680482) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol.

Molecular Properties

Compound Name3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol
PubChem CID123680482
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol
SMILESCC1OC2OC2C(C)OC1O
InChIInChI=1S/C7H12O4/c1-3-5-7(11-5)10-4(2)6(8)9-3/h3-8H,1-2H3
InChIKeyZYNDDBGNRBCNLZ-UHFFFAOYSA-N
XLogP-0.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol 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

(1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 89128000
(1S,3S,6S,8S,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 89335777
(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 122596436
(1S,3R,5S,6S,8R,9S,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-ol
CID 130361222
(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073132
(3R)-5-methyloxolane-2,3,4-triol
CID 59335588
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,25-tris(hydroxymethyl)-15,20,30,35-tetramethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 44606671
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(5S)-3,4,5,6-tetramethyloxan-2-ol
CID 142821764
(3S,4R,5S,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 101369112
(2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol;(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
CID 129314639
(3S,4R,5R)-6-methyloxane-2,3,4,5-tetrol
CID 59897521

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol?
The IUPAC name of 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol (CID 123680482) is 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol.
What is the SMILES notation for 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol?
The canonical SMILES for 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol is CC1OC2OC2C(C)OC1O.
What is the InChIKey of 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol?
The InChIKey is ZYNDDBGNRBCNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-5-7(11-5)10-4(2)6(8)9-3/h3-8H,1-2H3.
What are the key properties of 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol?
3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol has a molecular weight of 160.17 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol is sourced from PubChem (CID 123680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).