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

C9H12O4 — CID 706401

IUPAC(3S,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?/m0/s1
InChIKeyQAMHNBFRAXJYEI-NCYRLESRSA-N
MW184.19 g/mol
LogP0.64
Rot. Bonds

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

(3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 706401) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID706401
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3S,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?/m0/s1
InChIKeyQAMHNBFRAXJYEI-NCYRLESRSA-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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Related Compounds

3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 13424781
8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate
CID 23622198
3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 71401739
(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one
CID 11344999
(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 12711615
3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 13436243
(3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one
CID 95987808
3-(2-methoxy-2-methylpropyl)-3,5-dimethyloxolan-2-one
CID 164773995
3,3,4,6-tetramethylmorpholin-2-one
CID 19910046
(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one
CID 172915854
ethyl 5-methyl-2-oxo-3-propyloxolane-3-carboxylate
CID 3637605
(3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 100857433

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 706401) is (3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3S,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 (3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is QAMHNBFRAXJYEI-NCYRLESRSA-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?/m0/s1.
What are the key properties of (3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3S,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 (3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 706401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).