(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane

C42H78O12 — CID 164948264

IUPAC(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane
SMILESCC(C)OC[C@]12CCO[C@@H](C1OC(C)C)[C@H](C)O2.CC(C)OC[C@]12CO[C@@H](C1OC(C)C)[C@H](C)O2.CC(C)OC[C@]12O[C@@H](C)[C@@H](OC[C@H]1C)C2OC(C)C
InChIInChI=1S/C15H28O4.C14H26O4.C13H24O4/c1-9(2)17-8-15-11(5)7-16-13(12(6)19-15)14(15)18-10(3)4;1-9(2)16-8-14-6-7-15-12(11(5)18-14)13(14)17-10(3)4;1-8(2)14-6-13-7-15-11(10(5)17-13)12(13)16-9(3)4/h9-14H,7-8H2,1-6H3;9-13H,6-8H2,1-5H3;8-12H,6-7H2,1-5H3/t11-,12+,13-,14?,15+;11-,12+,13?,14+;10-,11+,12?,13-/m100/s1
InChIKeyAEGKXGFKXBWCOF-JCWVEAQUSA-N
MW775.07 g/mol
LogP6.31
Rot. Bonds15

About (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane

(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane (PubChem CID 164948264) has the molecular formula C42H78O12 and a molecular weight of 775.07 g/mol. Its IUPAC name is (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane
PubChem CID164948264
Molecular FormulaC42H78O12
Molecular Weight775.07 g/mol
Exact Mass774.55
IUPAC Name(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane
SMILESCC(C)OC[C@]12CCO[C@@H](C1OC(C)C)[C@H](C)O2.CC(C)OC[C@]12CO[C@@H](C1OC(C)C)[C@H](C)O2.CC(C)OC[C@]12O[C@@H](C)[C@@H](OC[C@H]1C)C2OC(C)C
InChIInChI=1S/C15H28O4.C14H26O4.C13H24O4/c1-9(2)17-8-15-11(5)7-16-13(12(6)19-15)14(15)18-10(3)4;1-9(2)16-8-14-6-7-15-12(11(5)18-14)13(14)17-10(3)4;1-8(2)14-6-13-7-15-11(10(5)17-13)12(13)16-9(3)4/h9-14H,7-8H2,1-6H3;9-13H,6-8H2,1-5H3;8-12H,6-7H2,1-5H3/t11-,12+,13-,14?,15+;11-,12+,13?,14+;10-,11+,12?,13-/m100/s1
InChIKeyAEGKXGFKXBWCOF-JCWVEAQUSA-N
XLogP6.31
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.07
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane 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

(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane
CID 159551795
(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane
CID 164948265
[(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 157113260
(1R,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 159628837
2-[7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenol
CID 23579102
(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 158516465
(1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane
CID 59380796
(1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane
CID 153281511
CID 153493638
CID 153493638
CID 20778651
CID 20778651
(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane
CID 174078821
CID 174153173
CID 174153173

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane (CID 164948264) is (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane is CC(C)OC[C@]12CCO[C@@H](C1OC(C)C)[C@H](C)O2.CC(C)OC[C@]12CO[C@@H](C1OC(C)C)[C@H](C)O2.CC(C)OC[C@]12O[C@@H](C)[C@@H](OC[C@H]1C)C2OC(C)C.
What is the InChIKey of (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane?
The InChIKey is AEGKXGFKXBWCOF-JCWVEAQUSA-N. The full InChI is InChI=1S/C15H28O4.C14H26O4.C13H24O4/c1-9(2)17-8-15-11(5)7-16-13(12(6)19-15)14(15)18-10(3)4;1-9(2)16-8-14-6-7-15-12(11(5)18-14)13(14)17-10(3)4;1-8(2)14-6-13-7-15-11(10(5)17-13)12(13)16-9(3)4/h9-14H,7-8H2,1-6H3;9-13H,6-8H2,1-5H3;8-12H,6-7H2,1-5H3/t11-,12+,13-,14?,15+;11-,12+,13?,14+;10-,11+,12?,13-/m100/s1.
What are the key properties of (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane?
(1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane has a molecular weight of 775.07 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,7S)-4,7-dimethyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane;(1S,3S,4R)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptane;(1R,5R,7S)-7-methyl-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 164948264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).