(2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione

C15H22O6 — CID 139050152

IUPAC(2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
SMILESCC(=O)[C@@H]1[C@@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@H]1C(C)C
InChIInChI=1S/C15H22O6/c1-7(2)11-10(8(3)16)9(4)19-15(11)12(17)20-14(5,6)21-13(15)18/h7,9-11H,1-6H3/t9-,10-,11+/m1/s1
InChIKeyLQLZKFPDRNPTHJ-MXWKQRLJSA-N
MW298.34 g/mol
LogP1.46
Rot. Bonds2

About (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione

(2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione (PubChem CID 139050152) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione.

Molecular Properties

Compound Name(2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
PubChem CID139050152
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
SMILESCC(=O)[C@@H]1[C@@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@H]1C(C)C
InChIInChI=1S/C15H22O6/c1-7(2)11-10(8(3)16)9(4)19-15(11)12(17)20-14(5,6)21-13(15)18/h7,9-11H,1-6H3/t9-,10-,11+/m1/s1
InChIKeyLQLZKFPDRNPTHJ-MXWKQRLJSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(4R,6S)-2,2,4,6-tetramethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134854540
ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate;ethyl (2S,3R,4R)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050149
ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050153
Ethyl 4,5,5-trimethyl-3-oxooxolane-2-carboxylate
CID 156444834
ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate
CID 170407566
dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate
CID 10755777
dimethyl 2-[(2R)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate
CID 101841540
(2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
CID 102310979
ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050150
ethyl (2S,3R,4R)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050151

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione?
The IUPAC name of (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione (CID 139050152) is (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione.
What is the SMILES notation for (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione?
The canonical SMILES for (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione is CC(=O)[C@@H]1[C@@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@H]1C(C)C.
What is the InChIKey of (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione?
The InChIKey is LQLZKFPDRNPTHJ-MXWKQRLJSA-N. The full InChI is InChI=1S/C15H22O6/c1-7(2)11-10(8(3)16)9(4)19-15(11)12(17)20-14(5,6)21-13(15)18/h7,9-11H,1-6H3/t9-,10-,11+/m1/s1.
What are the key properties of (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione?
(2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione has a molecular weight of 298.34 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione is sourced from PubChem (CID 139050152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).