(3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

C9H12O4 — CID 706398

IUPAC(3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC[C@@H]1CC2(C[C@H](C)OC2=O)C(=O)O1
InChIInChI=1S/C9H12O4/c1-5-3-9(7(10)12-5)4-6(2)13-8(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9?
InChIKeyQAMHNBFRAXJYEI-SFJPZXRQSA-N
MW184.19 g/mol
LogP0.64
Rot. Bonds

About (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

(3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 706398) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID706398
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC[C@@H]1CC2(C[C@H](C)OC2=O)C(=O)O1
InChIInChI=1S/C9H12O4/c1-5-3-9(7(10)12-5)4-6(2)13-8(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9?
InChIKeyQAMHNBFRAXJYEI-SFJPZXRQSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.64
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 (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 706398) is (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is C[C@@H]1CC2(C[C@H](C)OC2=O)C(=O)O1.
What is the InChIKey of (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is QAMHNBFRAXJYEI-SFJPZXRQSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-3-9(7(10)12-5)4-6(2)13-8(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9?.
What are the key properties of (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 184.19 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 706398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).