(1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol

C6H10O6 — CID 23638223

IUPAC(1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol
SMILESOC[C@H]1O[C@@H]2O[C@@]2(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6/c7-1-2-3(8)4(9)6(10)5(11-2)12-6/h2-5,7-10H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyGPAYUHZDGMOMJS-DVKNGEFBSA-N
MW178.14 g/mol
LogP-2.86
Rot. Bonds1

About (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol

(1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol (PubChem CID 23638223) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol.

Molecular Properties

Compound Name(1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol
PubChem CID23638223
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name(1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol
SMILESOC[C@H]1O[C@@H]2O[C@@]2(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6/c7-1-2-3(8)4(9)6(10)5(11-2)12-6/h2-5,7-10H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyGPAYUHZDGMOMJS-DVKNGEFBSA-N
XLogP-2.86
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-2.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 22286958
(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 101196422
(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 173117466
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 118961526
(2R,3R,4S,5R)-2-fluoro-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 150112365
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol?
The IUPAC name of (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol (CID 23638223) is (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol.
What is the SMILES notation for (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol?
The canonical SMILES for (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol is OC[C@H]1O[C@@H]2O[C@@]2(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol?
The InChIKey is GPAYUHZDGMOMJS-DVKNGEFBSA-N. The full InChI is InChI=1S/C6H10O6/c7-1-2-3(8)4(9)6(10)5(11-2)12-6/h2-5,7-10H,1H2/t2-,3-,4+,5-,6+/m1/s1.
What are the key properties of (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol?
(1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol has a molecular weight of 178.14 g/mol, XLogP of -2.86, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol is sourced from PubChem (CID 23638223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).