(4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione

C9H10O3 — CID 139054031

IUPAC(4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione
SMILESC[C@@]12C=CC(=O)O[C@@H]1CC(=O)C2
InChIInChI=1S/C9H10O3/c1-9-3-2-8(11)12-7(9)4-6(10)5-9/h2-3,7H,4-5H2,1H3/t7-,9+/m1/s1
InChIKeyGSXLWYKSDSYJDG-APPZFPTMSA-N
MW166.18 g/mol
LogP0.84
Rot. Bonds

About (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione

(4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione (PubChem CID 139054031) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione.

Molecular Properties

Compound Name(4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione
PubChem CID139054031
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione
SMILESC[C@@]12C=CC(=O)O[C@@H]1CC(=O)C2
InChIInChI=1S/C9H10O3/c1-9-3-2-8(11)12-7(9)4-6(10)5-9/h2-3,7H,4-5H2,1H3/t7-,9+/m1/s1
InChIKeyGSXLWYKSDSYJDG-APPZFPTMSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione?
The IUPAC name of (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione (CID 139054031) is (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione.
What is the SMILES notation for (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione?
The canonical SMILES for (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione is C[C@@]12C=CC(=O)O[C@@H]1CC(=O)C2.
What is the InChIKey of (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione?
The InChIKey is GSXLWYKSDSYJDG-APPZFPTMSA-N. The full InChI is InChI=1S/C9H10O3/c1-9-3-2-8(11)12-7(9)4-6(10)5-9/h2-3,7H,4-5H2,1H3/t7-,9+/m1/s1.
What are the key properties of (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione?
(4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione has a molecular weight of 166.18 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4a-methyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2,6-dione is sourced from PubChem (CID 139054031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).