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

C13H20O5 — CID 102310979

IUPAC(2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
SMILESCC(C)[C@H]1C[C@@H](C)OC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C13H20O5/c1-7(2)9-6-8(3)16-13(9)10(14)17-12(4,5)18-11(13)15/h7-9H,6H2,1-5H3/t8-,9-/m1/s1
InChIKeyBCZUAMXMPJDODP-RKDXNWHRSA-N
MW256.30 g/mol
LogP1.64
Rot. Bonds1

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

(2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione (PubChem CID 102310979) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione.

Molecular Properties

Compound Name(2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
PubChem CID102310979
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
SMILESCC(C)[C@H]1C[C@@H](C)OC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C13H20O5/c1-7(2)9-6-8(3)16-13(9)10(14)17-12(4,5)18-11(13)15/h7-9H,6H2,1-5H3/t8-,9-/m1/s1
InChIKeyBCZUAMXMPJDODP-RKDXNWHRSA-N
XLogP1.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione?
The IUPAC name of (2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione (CID 102310979) is (2R,4R)-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,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione?
The canonical SMILES for (2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione is CC(C)[C@H]1C[C@@H](C)OC12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of (2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione?
The InChIKey is BCZUAMXMPJDODP-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H20O5/c1-7(2)9-6-8(3)16-13(9)10(14)17-12(4,5)18-11(13)15/h7-9H,6H2,1-5H3/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione?
(2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione has a molecular weight of 256.30 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione is sourced from PubChem (CID 102310979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).