(1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol

C10H18O4 — CID 933026

IUPAC(1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol
SMILESC[C@]1(O)O[C@@]2(C)CC[C@]1(C)O[C@@]2(C)O
InChIInChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1
InChIKeyXXGORDDKAZGANR-AATLWQCWSA-N
MW202.25 g/mol
LogP0.76
Rot. Bonds

About (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol

(1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol (PubChem CID 933026) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol.

Molecular Properties

Compound Name(1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol
PubChem CID933026
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol
SMILESC[C@]1(O)O[C@@]2(C)CC[C@]1(C)O[C@@]2(C)O
InChIInChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1
InChIKeyXXGORDDKAZGANR-AATLWQCWSA-N
XLogP0.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol?
The IUPAC name of (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol (CID 933026) is (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol.
What is the SMILES notation for (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol?
The canonical SMILES for (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol is C[C@]1(O)O[C@@]2(C)CC[C@]1(C)O[C@@]2(C)O.
What is the InChIKey of (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol?
The InChIKey is XXGORDDKAZGANR-AATLWQCWSA-N. The full InChI is InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol?
(1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol has a molecular weight of 202.25 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,6S)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol is sourced from PubChem (CID 933026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).