(1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione

C18H20O3 — CID 137327049

IUPAC(1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione
SMILESCC1[C@@H](c2ccccc2)C12C(=O)OC1(CCCCC1)C2=O
InChIInChI=1S/C18H20O3/c1-12-14(13-8-4-2-5-9-13)18(12)15(19)17(21-16(18)20)10-6-3-7-11-17/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3/t12?,14-,18?/m0/s1
InChIKeyYTBHQQBVOZIHRG-FHBSJOOWSA-N
MW284.35 g/mol
LogP3.24
Rot. Bonds1

About (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione

(1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione (PubChem CID 137327049) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione.

Molecular Properties

Compound Name(1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione
PubChem CID137327049
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione
SMILESCC1[C@@H](c2ccccc2)C12C(=O)OC1(CCCCC1)C2=O
InChIInChI=1S/C18H20O3/c1-12-14(13-8-4-2-5-9-13)18(12)15(19)17(21-16(18)20)10-6-3-7-11-17/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3/t12?,14-,18?/m0/s1
InChIKeyYTBHQQBVOZIHRG-FHBSJOOWSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione?
The IUPAC name of (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione (CID 137327049) is (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione.
What is the SMILES notation for (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione?
The canonical SMILES for (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione is CC1[C@@H](c2ccccc2)C12C(=O)OC1(CCCCC1)C2=O.
What is the InChIKey of (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione?
The InChIKey is YTBHQQBVOZIHRG-FHBSJOOWSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-14(13-8-4-2-5-9-13)18(12)15(19)17(21-16(18)20)10-6-3-7-11-17/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3/t12?,14-,18?/m0/s1.
What are the key properties of (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione?
(1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione has a molecular weight of 284.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione is sourced from PubChem (CID 137327049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).