(1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane

C13H24O4 — CID 153281511

IUPAC(1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane
SMILES[3H][C@@H]1O[C@@]2(COC(C)C)[C@H](C)O[C@@H]1[C@@H]2OC(C)C
InChIInChI=1S/C13H24O4/c1-8(2)14-7-13-10(5)17-11(6-15-13)12(13)16-9(3)4/h8-12H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1/i6T/t6-,10-,11-,12-,13-
InChIKeyZHDFXZOSBBXLNB-NARFAUJQSA-N
MW246.34 g/mol
LogP1.76
Rot. Bonds5

About (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane

(1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 153281511) has the molecular formula C13H24O4 and a molecular weight of 246.34 g/mol. Its IUPAC name is (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID153281511
Molecular FormulaC13H24O4
Molecular Weight246.34 g/mol
Exact Mass246.18
IUPAC Name(1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane
SMILES[3H][C@@H]1O[C@@]2(COC(C)C)[C@H](C)O[C@@H]1[C@@H]2OC(C)C
InChIInChI=1S/C13H24O4/c1-8(2)14-7-13-10(5)17-11(6-15-13)12(13)16-9(3)4/h8-12H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1/i6T/t6-,10-,11-,12-,13-
InChIKeyZHDFXZOSBBXLNB-NARFAUJQSA-N
XLogP1.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (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) is (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane is [3H][C@@H]1O[C@@]2(COC(C)C)[C@H](C)O[C@@H]1[C@@H]2OC(C)C.
What is the InChIKey of (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is ZHDFXZOSBBXLNB-NARFAUJQSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(2)14-7-13-10(5)17-11(6-15-13)12(13)16-9(3)4/h8-12H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1/i6T/t6-,10-,11-,12-,13-.
What are the key properties of (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane?
(1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 246.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S,7S)-6-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-3-tritio-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 153281511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).