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(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane

C15H28O4 — CID 174078821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane
SMILESC[C@@H]1O[C@]2(COC(C)(C)C)CO[C@H]1C2OC(C)(C)C
InChIInChI=1S/C15H28O4/c1-10-11-12(19-14(5,6)7)15(18-10,8-16-11)9-17-13(2,3)4/h10-12H,8-9H2,1-7H3/t10-,11+,12?,15-/m0/s1
InChIKeySSJNHTDAXKMOKM-BTQFLJHSSA-N
MW272.38 g/mol
LogP2.54
Rot. Bonds3

About (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane

(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 174078821) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID174078821
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane
SMILESC[C@@H]1O[C@]2(COC(C)(C)C)CO[C@H]1C2OC(C)(C)C
InChIInChI=1S/C15H28O4/c1-10-11-12(19-14(5,6)7)15(18-10,8-16-11)9-17-13(2,3)4/h10-12H,8-9H2,1-7H3/t10-,11+,12?,15-/m0/s1
InChIKeySSJNHTDAXKMOKM-BTQFLJHSSA-N
XLogP2.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (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) is (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane is C[C@@H]1O[C@]2(COC(C)(C)C)CO[C@H]1C2OC(C)(C)C.
What is the InChIKey of (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is SSJNHTDAXKMOKM-BTQFLJHSSA-N. The full InChI is InChI=1S/C15H28O4/c1-10-11-12(19-14(5,6)7)15(18-10,8-16-11)9-17-13(2,3)4/h10-12H,8-9H2,1-7H3/t10-,11+,12?,15-/m0/s1.
What are the key properties of (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane?
(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 272.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 174078821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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