(1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol

C14H26O4 — CID 71021322

IUPAC(1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol
SMILESCCC(C)(C)C1(O)C[C@@]2(C)O[C@@](C)(C1)[C@H](O)[C@@H]2O
InChIInChI=1S/C14H26O4/c1-6-11(2,3)14(17)7-12(4)9(15)10(16)13(5,8-14)18-12/h9-10,15-17H,6-8H2,1-5H3/t9-,10+,12+,13-,14?
InChIKeyXWZGUKXUAWVRIE-YENVBVIYSA-N
MW258.36 g/mol
LogP1.22
Rot. Bonds2

About (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol

(1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol (PubChem CID 71021322) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol.

Molecular Properties

Compound Name(1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol
PubChem CID71021322
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol
SMILESCCC(C)(C)C1(O)C[C@@]2(C)O[C@@](C)(C1)[C@H](O)[C@@H]2O
InChIInChI=1S/C14H26O4/c1-6-11(2,3)14(17)7-12(4)9(15)10(16)13(5,8-14)18-12/h9-10,15-17H,6-8H2,1-5H3/t9-,10+,12+,13-,14?
InChIKeyXWZGUKXUAWVRIE-YENVBVIYSA-N
XLogP1.22
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol?
The IUPAC name of (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol (CID 71021322) is (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol.
What is the SMILES notation for (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol?
The canonical SMILES for (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol is CCC(C)(C)C1(O)C[C@@]2(C)O[C@@](C)(C1)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol?
The InChIKey is XWZGUKXUAWVRIE-YENVBVIYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-11(2,3)14(17)7-12(4)9(15)10(16)13(5,8-14)18-12/h9-10,15-17H,6-8H2,1-5H3/t9-,10+,12+,13-,14?.
What are the key properties of (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol?
(1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol has a molecular weight of 258.36 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-1,5-dimethyl-3-(2-methylbutan-2-yl)-8-oxabicyclo[3.2.1]octane-3,6,7-triol is sourced from PubChem (CID 71021322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).