(1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C12H22O5 — CID 170003814

IUPAC(1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@H]1C2OC[C@](COC(C)(C)C)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H22O5/c1-7-8(13)9(14)12(5-15-10(7)17-12)6-16-11(2,3)4/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9-,10?,12-/m1/s1
InChIKeyOTRQKWUWWQQAME-ZHVPHVGDSA-N
MW246.30 g/mol
LogP0.28
Rot. Bonds2

About (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 170003814) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID170003814
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@H]1C2OC[C@](COC(C)(C)C)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H22O5/c1-7-8(13)9(14)12(5-15-10(7)17-12)6-16-11(2,3)4/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9-,10?,12-/m1/s1
InChIKeyOTRQKWUWWQQAME-ZHVPHVGDSA-N
XLogP0.28
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 170003814) is (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C[C@H]1C2OC[C@](COC(C)(C)C)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is OTRQKWUWWQQAME-ZHVPHVGDSA-N. The full InChI is InChI=1S/C12H22O5/c1-7-8(13)9(14)12(5-15-10(7)17-12)6-16-11(2,3)4/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9-,10?,12-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 246.30 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 170003814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).