(1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione

C10H14O4 — CID 11041719

IUPAC(1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione
SMILESC[C@@H]1C[C@@]2(C)CC(=O)OC(=O)[C@]1(C)O2
InChIInChI=1S/C10H14O4/c1-6-4-9(2)5-7(11)13-8(12)10(6,3)14-9/h6H,4-5H2,1-3H3/t6-,9+,10-/m1/s1
InChIKeyGKDMTTDEDRZYOR-WHFVKQHSSA-N
MW198.22 g/mol
LogP1.03
Rot. Bonds

About (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione

(1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione (PubChem CID 11041719) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione.

Molecular Properties

Compound Name(1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione
PubChem CID11041719
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione
SMILESC[C@@H]1C[C@@]2(C)CC(=O)OC(=O)[C@]1(C)O2
InChIInChI=1S/C10H14O4/c1-6-4-9(2)5-7(11)13-8(12)10(6,3)14-9/h6H,4-5H2,1-3H3/t6-,9+,10-/m1/s1
InChIKeyGKDMTTDEDRZYOR-WHFVKQHSSA-N
XLogP1.03
TPSA52.60 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 ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione?
The IUPAC name of (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione (CID 11041719) is (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione.
What is the SMILES notation for (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione?
The canonical SMILES for (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione is C[C@@H]1C[C@@]2(C)CC(=O)OC(=O)[C@]1(C)O2.
What is the InChIKey of (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione?
The InChIKey is GKDMTTDEDRZYOR-WHFVKQHSSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-4-9(2)5-7(11)13-8(12)10(6,3)14-9/h6H,4-5H2,1-3H3/t6-,9+,10-/m1/s1.
What are the key properties of (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione?
(1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-1,6,8-trimethyl-3,9-dioxabicyclo[4.2.1]nonane-2,4-dione is sourced from PubChem (CID 11041719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).