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

C10H14O4 — CID 10375471

IUPAC(1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@@H]2[C@H]3OC(=O)C[C@H]3C[C@@H]2O1
InChIInChI=1S/C10H14O4/c1-10(2)13-6-3-5-4-7(11)12-8(5)9(6)14-10/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8+,9+/m1/s1
InChIKeyKHXLUYZRQMJCJN-OVLTXKMTSA-N
MW198.22 g/mol
LogP0.84
Rot. Bonds

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

(1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 10375471) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID10375471
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@@H]2[C@H]3OC(=O)C[C@H]3C[C@@H]2O1
InChIInChI=1S/C10H14O4/c1-10(2)13-6-3-5-4-7(11)12-8(5)9(6)14-10/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8+,9+/m1/s1
InChIKeyKHXLUYZRQMJCJN-OVLTXKMTSA-N
XLogP0.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one (CID 10375471) is (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one is CC1(C)O[C@@H]2[C@H]3OC(=O)C[C@H]3C[C@@H]2O1.
What is the InChIKey of (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is KHXLUYZRQMJCJN-OVLTXKMTSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)13-6-3-5-4-7(11)12-8(5)9(6)14-10/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8+,9+/m1/s1.
What are the key properties of (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 198.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 10375471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).