(1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol

C7H12O6 — CID 89222329

IUPAC(1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol
SMILESCOC1C2O[C@@]2(O)OC(CO)[C@H]1O
InChIInChI=1S/C7H12O6/c1-11-5-4(9)3(2-8)12-7(10)6(5)13-7/h3-6,8-10H,2H2,1H3/t3?,4-,5?,6?,7+/m1/s1
InChIKeyQIRQKBJOUSMORE-PJPGOQRTSA-N
MW192.17 g/mol
LogP-2.20
Rot. Bonds2

About (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol

(1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol (PubChem CID 89222329) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol.

Molecular Properties

Compound Name(1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol
PubChem CID89222329
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol
SMILESCOC1C2O[C@@]2(O)OC(CO)[C@H]1O
InChIInChI=1S/C7H12O6/c1-11-5-4(9)3(2-8)12-7(10)6(5)13-7/h3-6,8-10H,2H2,1H3/t3?,4-,5?,6?,7+/m1/s1
InChIKeyQIRQKBJOUSMORE-PJPGOQRTSA-N
XLogP-2.20
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol with MolForge

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Related Compounds

5-amino-2-(hydroxymethyl)-4-methoxy-6,6-dimethyloxan-3-ol
CID 59937976
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CID 90472763
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066
(2S,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxy(2,3,4,5,6-13C5)oxane-2,3,5-triol
CID 171713800
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 102594811
(2S,3S,4R,5R,6R)-6-(hydroxymethyl)-3,4-dimethoxyoxane-2,5-diol
CID 54319991
(2R,3S,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolane-2,3-diol
CID 130976876
2-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 19699733
(2R,3R,4R,5S)-2-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 18645218
(2R,3S,4S,5R)-2-(hydroxymethyl)-4-methoxy-5-methyloxan-3-ol
CID 58017669
2-(hydroxymethyl)-4-methoxy-5-methyloxan-3-ol
CID 19699685
(2S,3S,4R,5R,6S,7S)-7-(hydroxymethyl)-6-methoxyoxepane-2,3,4,5-tetrol
CID 90798926

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol?
The IUPAC name of (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol (CID 89222329) is (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol.
What is the SMILES notation for (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol?
The canonical SMILES for (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol is COC1C2O[C@@]2(O)OC(CO)[C@H]1O.
What is the InChIKey of (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol?
The InChIKey is QIRQKBJOUSMORE-PJPGOQRTSA-N. The full InChI is InChI=1S/C7H12O6/c1-11-5-4(9)3(2-8)12-7(10)6(5)13-7/h3-6,8-10H,2H2,1H3/t3?,4-,5?,6?,7+/m1/s1.
What are the key properties of (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol?
(1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol has a molecular weight of 192.17 g/mol, XLogP of -2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-3-(hydroxymethyl)-5-methoxy-2,7-dioxabicyclo[4.1.0]heptane-1,4-diol is sourced from PubChem (CID 89222329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).