[(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol

C8H14O4 — CID 90132874

IUPAC[(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
SMILESCOC1[C@@H]2OC[C@]1(CO)O[C@H]2C
InChIInChI=1S/C8H14O4/c1-5-6-7(10-2)8(3-9,12-5)4-11-6/h5-7,9H,3-4H2,1-2H3/t5-,6+,7?,8-/m0/s1
InChIKeyKPNIXHGWJNDXLV-WHBCSPCOSA-N
MW174.20 g/mol
LogP-0.45
Rot. Bonds2

About [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol

[(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol (PubChem CID 90132874) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
PubChem CID90132874
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name[(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
SMILESCOC1[C@@H]2OC[C@]1(CO)O[C@H]2C
InChIInChI=1S/C8H14O4/c1-5-6-7(10-2)8(3-9,12-5)4-11-6/h5-7,9H,3-4H2,1-2H3/t5-,6+,7?,8-/m0/s1
InChIKeyKPNIXHGWJNDXLV-WHBCSPCOSA-N
XLogP-0.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The IUPAC name of [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol (CID 90132874) is [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol.
What is the SMILES notation for [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The canonical SMILES for [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol is COC1[C@@H]2OC[C@]1(CO)O[C@H]2C.
What is the InChIKey of [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The InChIKey is KPNIXHGWJNDXLV-WHBCSPCOSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-6-7(10-2)8(3-9,12-5)4-11-6/h5-7,9H,3-4H2,1-2H3/t5-,6+,7?,8-/m0/s1.
What are the key properties of [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
[(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol has a molecular weight of 174.20 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-7-methoxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol is sourced from PubChem (CID 90132874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).