(1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane

C14H26O4 — CID 59380796

IUPAC(1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane
SMILESCC(C)O[C@H](C)[C@]12CO[C@@H]([C@H](C)O1)[C@@H]2OC(C)C
InChIInChI=1S/C14H26O4/c1-8(2)16-11(6)14-7-15-12(10(5)18-14)13(14)17-9(3)4/h8-13H,7H2,1-6H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeySCJNIMVQXLFLJW-NDKCEZKHSA-N
MW258.36 g/mol
LogP2.15
Rot. Bonds5

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

(1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 59380796) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID59380796
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane
SMILESCC(C)O[C@H](C)[C@]12CO[C@@H]([C@H](C)O1)[C@@H]2OC(C)C
InChIInChI=1S/C14H26O4/c1-8(2)16-11(6)14-7-15-12(10(5)18-14)13(14)17-9(3)4/h8-13H,7H2,1-6H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeySCJNIMVQXLFLJW-NDKCEZKHSA-N
XLogP2.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-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,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (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) is (1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane is CC(C)O[C@H](C)[C@]12CO[C@@H]([C@H](C)O1)[C@@H]2OC(C)C.
What is the InChIKey of (1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is SCJNIMVQXLFLJW-NDKCEZKHSA-N. The full InChI is InChI=1S/C14H26O4/c1-8(2)16-11(6)14-7-15-12(10(5)18-14)13(14)17-9(3)4/h8-13H,7H2,1-6H3/t10-,11+,12-,13-,14-/m0/s1.
What are the key properties of (1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane?
(1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 258.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-[(1R)-1-propan-2-yloxyethyl]-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59380796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).