(1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one

C6H8O6 — CID 55250378

IUPAC(1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2[C@H](O)[C@@H]1OC(O)[C@H]2O
InChIInChI=1S/C6H8O6/c7-1-3-2(8)5(9)12-4(1)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5?/m0/s1
InChIKeyNNKCVJYUFBVOMM-MJCJSMLMSA-N
MW176.12 g/mol
LogP-2.65
Rot. Bonds

About (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one

(1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one (PubChem CID 55250378) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one
PubChem CID55250378
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name(1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2[C@H](O)[C@@H]1OC(O)[C@H]2O
InChIInChI=1S/C6H8O6/c7-1-3-2(8)5(9)12-4(1)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5?/m0/s1
InChIKeyNNKCVJYUFBVOMM-MJCJSMLMSA-N
XLogP-2.65
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-2.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one (CID 55250378) is (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one is O=C1O[C@H]2[C@H](O)[C@@H]1OC(O)[C@H]2O.
What is the InChIKey of (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one?
The InChIKey is NNKCVJYUFBVOMM-MJCJSMLMSA-N. The full InChI is InChI=1S/C6H8O6/c7-1-3-2(8)5(9)12-4(1)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5?/m0/s1.
What are the key properties of (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one?
(1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one has a molecular weight of 176.12 g/mol, XLogP of -2.65, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 55250378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).