(1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C6H10O4 — CID 90721451

IUPAC(1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESOC[C@@]12CO[C@@H](CO1)[C@@H]2O
InChIInChI=1S/C6H10O4/c7-2-6-3-9-4(1-10-6)5(6)8/h4-5,7-8H,1-3H2/t4-,5-,6-/m0/s1
InChIKeyXSACIPXSUWEZCP-ZLUOBGJFSA-N
MW146.14 g/mol
LogP-1.49
Rot. Bonds1

About (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 90721451) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID90721451
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name(1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESOC[C@@]12CO[C@@H](CO1)[C@@H]2O
InChIInChI=1S/C6H10O4/c7-2-6-3-9-4(1-10-6)5(6)8/h4-5,7-8H,1-3H2/t4-,5-,6-/m0/s1
InChIKeyXSACIPXSUWEZCP-ZLUOBGJFSA-N
XLogP-1.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 90721451) is (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is OC[C@@]12CO[C@@H](CO1)[C@@H]2O.
What is the InChIKey of (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is XSACIPXSUWEZCP-ZLUOBGJFSA-N. The full InChI is InChI=1S/C6H10O4/c7-2-6-3-9-4(1-10-6)5(6)8/h4-5,7-8H,1-3H2/t4-,5-,6-/m0/s1.
What are the key properties of (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 146.14 g/mol, XLogP of -1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 90721451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).