(1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one

C10H14O3 — CID 135196152

IUPAC(1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one
SMILESC[C@@H]1[C@@H]2O[C@@H]3CC(=O)[C@H]1O[C@@H]3[C@H]2C
InChIInChI=1S/C10H14O3/c1-4-8-5(2)10-7(12-8)3-6(11)9(4)13-10/h4-5,7-10H,3H2,1-2H3/t4-,5+,7-,8+,9+,10-/m1/s1
InChIKeyKPJJESHSWQJWSY-HSIIFYQZSA-N
MW182.22 g/mol
LogP0.77
Rot. Bonds

About (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one

(1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one (PubChem CID 135196152) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one.

Molecular Properties

Compound Name(1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one
PubChem CID135196152
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one
SMILESC[C@@H]1[C@@H]2O[C@@H]3CC(=O)[C@H]1O[C@@H]3[C@H]2C
InChIInChI=1S/C10H14O3/c1-4-8-5(2)10-7(12-8)3-6(11)9(4)13-10/h4-5,7-10H,3H2,1-2H3/t4-,5+,7-,8+,9+,10-/m1/s1
InChIKeyKPJJESHSWQJWSY-HSIIFYQZSA-N
XLogP0.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one?
The IUPAC name of (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one (CID 135196152) is (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one.
What is the SMILES notation for (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one?
The canonical SMILES for (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one is C[C@@H]1[C@@H]2O[C@@H]3CC(=O)[C@H]1O[C@@H]3[C@H]2C.
What is the InChIKey of (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one?
The InChIKey is KPJJESHSWQJWSY-HSIIFYQZSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-8-5(2)10-7(12-8)3-6(11)9(4)13-10/h4-5,7-10H,3H2,1-2H3/t4-,5+,7-,8+,9+,10-/m1/s1.
What are the key properties of (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one?
(1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one has a molecular weight of 182.22 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,8R,9S,10R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-one is sourced from PubChem (CID 135196152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).