(4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione

C14H14O3 — CID 10513633

IUPAC(4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione
SMILESC[C@@H]1CC(=O)[C@]2(CCOc3ccccc32)C1=O
InChIInChI=1S/C14H14O3/c1-9-8-12(15)14(13(9)16)6-7-17-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3/t9-,14-/m1/s1
InChIKeyXGTYJLKGFYMNOM-YMTOWFKASA-N
MW230.26 g/mol
LogP1.88
Rot. Bonds

About (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione

(4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione (PubChem CID 10513633) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione.

Molecular Properties

Compound Name(4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione
PubChem CID10513633
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione
SMILESC[C@@H]1CC(=O)[C@]2(CCOc3ccccc32)C1=O
InChIInChI=1S/C14H14O3/c1-9-8-12(15)14(13(9)16)6-7-17-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3/t9-,14-/m1/s1
InChIKeyXGTYJLKGFYMNOM-YMTOWFKASA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.88
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 (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione?
The IUPAC name of (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione (CID 10513633) is (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione.
What is the SMILES notation for (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione?
The canonical SMILES for (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione is C[C@@H]1CC(=O)[C@]2(CCOc3ccccc32)C1=O.
What is the InChIKey of (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione?
The InChIKey is XGTYJLKGFYMNOM-YMTOWFKASA-N. The full InChI is InChI=1S/C14H14O3/c1-9-8-12(15)14(13(9)16)6-7-17-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3/t9-,14-/m1/s1.
What are the key properties of (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione?
(4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione has a molecular weight of 230.26 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'R)-4'-methylspiro[2,3-dihydrochromene-4,2'-cyclopentane]-1',3'-dione is sourced from PubChem (CID 10513633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).