(2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione

C16H16O4 — CID 25058730

IUPAC(2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione
SMILESC=C[C@@]1(C)COC(=O)[C@]12O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C16H16O4/c1-3-15(2)10-19-14(18)16(15)13(17)9-12(20-16)11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3/t12-,15-,16-/m0/s1
InChIKeyMICHQRVEGOKKHX-RCBQFDQVSA-N
MW272.30 g/mol
LogP2.20
Rot. Bonds2

About (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione

(2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione (PubChem CID 25058730) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione.

Molecular Properties

Compound Name(2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione
PubChem CID25058730
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione
SMILESC=C[C@@]1(C)COC(=O)[C@]12O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C16H16O4/c1-3-15(2)10-19-14(18)16(15)13(17)9-12(20-16)11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3/t12-,15-,16-/m0/s1
InChIKeyMICHQRVEGOKKHX-RCBQFDQVSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione?
The IUPAC name of (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione (CID 25058730) is (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione.
What is the SMILES notation for (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione?
The canonical SMILES for (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione is C=C[C@@]1(C)COC(=O)[C@]12O[C@H](c1ccccc1)CC2=O.
What is the InChIKey of (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione?
The InChIKey is MICHQRVEGOKKHX-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H16O4/c1-3-15(2)10-19-14(18)16(15)13(17)9-12(20-16)11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3/t12-,15-,16-/m0/s1.
What are the key properties of (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione?
(2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione has a molecular weight of 272.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]nonane-4,6-dione is sourced from PubChem (CID 25058730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).