(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C9H12O5 — CID 10375517

IUPAC(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@H]2O[C@@H]3CC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C9H12O5/c1-9(2)13-7-6-4(3-5(10)12-6)11-8(7)14-9/h4,6-8H,3H2,1-2H3/t4-,6+,7-,8-/m1/s1
InChIKeyYKKJYSDODXHPRR-PXBUCIJWSA-N
MW200.19 g/mol
LogP0.18
Rot. Bonds

About (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 10375517) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID10375517
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@H]2O[C@@H]3CC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C9H12O5/c1-9(2)13-7-6-4(3-5(10)12-6)11-8(7)14-9/h4,6-8H,3H2,1-2H3/t4-,6+,7-,8-/m1/s1
InChIKeyYKKJYSDODXHPRR-PXBUCIJWSA-N
XLogP0.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 10375517) is (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is CC1(C)O[C@H]2O[C@@H]3CC(=O)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is YKKJYSDODXHPRR-PXBUCIJWSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(2)13-7-6-4(3-5(10)12-6)11-8(7)14-9/h4,6-8H,3H2,1-2H3/t4-,6+,7-,8-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 200.19 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 10375517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).