(1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one

C9H12O5 — CID 10798075

IUPAC(1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one
SMILESCC1(C)O[C@@H]2[C@@H]3OC[C@@H](O3)C(=O)[C@@H]2O1
InChIInChI=1S/C9H12O5/c1-9(2)13-6-5(10)4-3-11-8(12-4)7(6)14-9/h4,6-8H,3H2,1-2H3/t4-,6+,7+,8-/m1/s1
InChIKeyHUWFYPWGWCZOIQ-YDKYIBAVSA-N
MW200.19 g/mol
LogP-0.17
Rot. Bonds

About (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one

(1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one (PubChem CID 10798075) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one.

Molecular Properties

Compound Name(1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one
PubChem CID10798075
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one
SMILESCC1(C)O[C@@H]2[C@@H]3OC[C@@H](O3)C(=O)[C@@H]2O1
InChIInChI=1S/C9H12O5/c1-9(2)13-6-5(10)4-3-11-8(12-4)7(6)14-9/h4,6-8H,3H2,1-2H3/t4-,6+,7+,8-/m1/s1
InChIKeyHUWFYPWGWCZOIQ-YDKYIBAVSA-N
XLogP-0.17
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 ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one?
The IUPAC name of (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one (CID 10798075) is (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one.
What is the SMILES notation for (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one?
The canonical SMILES for (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one is CC1(C)O[C@@H]2[C@@H]3OC[C@@H](O3)C(=O)[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one?
The InChIKey is HUWFYPWGWCZOIQ-YDKYIBAVSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(2)13-6-5(10)4-3-11-8(12-4)7(6)14-9/h4,6-8H,3H2,1-2H3/t4-,6+,7+,8-/m1/s1.
What are the key properties of (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one?
(1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one has a molecular weight of 200.19 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one is sourced from PubChem (CID 10798075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).