(1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol

C6H10O5 — CID 90725965

IUPAC(1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol
SMILESOC[C@@]12CO[C@@H]([C@H](O)O1)[C@@H]2O
InChIInChI=1S/C6H10O5/c7-1-6-2-10-3(4(6)8)5(9)11-6/h3-5,7-9H,1-2H2/t3-,4+,5-,6+/m1/s1
InChIKeyXGOTUPQQMMETNI-MOJAZDJTSA-N
MW162.14 g/mol
LogP-2.17
Rot. Bonds1

About (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol

(1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol (PubChem CID 90725965) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol.

Molecular Properties

Compound Name(1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol
PubChem CID90725965
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Name(1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol
SMILESOC[C@@]12CO[C@@H]([C@H](O)O1)[C@@H]2O
InChIInChI=1S/C6H10O5/c7-1-6-2-10-3(4(6)8)5(9)11-6/h3-5,7-9H,1-2H2/t3-,4+,5-,6+/m1/s1
InChIKeyXGOTUPQQMMETNI-MOJAZDJTSA-N
XLogP-2.17
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol?
The IUPAC name of (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol (CID 90725965) is (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol.
What is the SMILES notation for (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol?
The canonical SMILES for (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol is OC[C@@]12CO[C@@H]([C@H](O)O1)[C@@H]2O.
What is the InChIKey of (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol?
The InChIKey is XGOTUPQQMMETNI-MOJAZDJTSA-N. The full InChI is InChI=1S/C6H10O5/c7-1-6-2-10-3(4(6)8)5(9)11-6/h3-5,7-9H,1-2H2/t3-,4+,5-,6+/m1/s1.
What are the key properties of (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol?
(1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol has a molecular weight of 162.14 g/mol, XLogP of -2.17, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptane-3,7-diol is sourced from PubChem (CID 90725965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).