(5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione

C16H16O4 — CID 102521058

IUPAC(5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione
SMILESCC[C@]1(C)COC(=O)[C@]12OC(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/h4-9H,3,10H2,1-2H3/t15-,16+/m1/s1
InChIKeyOIZCQYPTWNNZOG-CVEARBPZSA-N
MW272.30 g/mol
LogP2.34
Rot. Bonds2

About (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione

(5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 102521058) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione
PubChem CID102521058
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione
SMILESCC[C@]1(C)COC(=O)[C@]12OC(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/h4-9H,3,10H2,1-2H3/t15-,16+/m1/s1
InChIKeyOIZCQYPTWNNZOG-CVEARBPZSA-N
XLogP2.34
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 ≤ 52.34
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 (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione (CID 102521058) is (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione is CC[C@]1(C)COC(=O)[C@]12OC(c1ccccc1)=CC2=O.
What is the InChIKey of (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is OIZCQYPTWNNZOG-CVEARBPZSA-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/h4-9H,3,10H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione?
(5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 272.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-9-ethyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 102521058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).