(1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol

C8H14O4 — CID 54571248

IUPAC(1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol
SMILESC[C@@H]1OC(O)[C@@]2(O)C(C)(C)[C@@]12O
InChIInChI=1S/C8H14O4/c1-4-7(10)6(2,3)8(7,11)5(9)12-4/h4-5,9-11H,1-3H3/t4-,5?,7-,8+/m0/s1
InChIKeyZXKCIRQZTMPXKT-JCOGBBHBSA-N
MW174.20 g/mol
LogP-0.77
Rot. Bonds

About (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol

(1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol (PubChem CID 54571248) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol.

Molecular Properties

Compound Name(1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol
PubChem CID54571248
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol
SMILESC[C@@H]1OC(O)[C@@]2(O)C(C)(C)[C@@]12O
InChIInChI=1S/C8H14O4/c1-4-7(10)6(2,3)8(7,11)5(9)12-4/h4-5,9-11H,1-3H3/t4-,5?,7-,8+/m0/s1
InChIKeyZXKCIRQZTMPXKT-JCOGBBHBSA-N
XLogP-0.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol with MolForge

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Related Compounds

(1S,2S,3R,4R,5S,6R)-7,7-dimethylbicyclo[4.1.0]heptane-1,2,3,4,5,6-hexol
CID 54385755
(2R,3R)-2,5,6-trimethyl-1,4-dioxane-2,3-diol
CID 130875255
5,6-dimethyloxane-2,5-diol
CID 20542587
1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile
CID 57214659
(5S,6S)-5-amino-6-methyloxane-2,5-diol
CID 90818771
(2R,4R,5R,6S)-5,6-dimethyloxane-2,4,5-triol
CID 130831745
(2S,3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 59796320
4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one
CID 162986433
(3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 58959143
1,2,3-trimethylcyclopropan-1-ol
CID 91184731
3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol
CID 173021166
2,4-dimethyloxetane-2,3-diol
CID 142770026

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol?
The IUPAC name of (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol (CID 54571248) is (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol.
What is the SMILES notation for (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol?
The canonical SMILES for (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol is C[C@@H]1OC(O)[C@@]2(O)C(C)(C)[C@@]12O.
What is the InChIKey of (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol?
The InChIKey is ZXKCIRQZTMPXKT-JCOGBBHBSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-7(10)6(2,3)8(7,11)5(9)12-4/h4-5,9-11H,1-3H3/t4-,5?,7-,8+/m0/s1.
What are the key properties of (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol?
(1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol has a molecular weight of 174.20 g/mol, XLogP of -0.77, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol is sourced from PubChem (CID 54571248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).