(4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione

C13H18O3 — CID 10955154

IUPAC(4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
SMILESC[C@]12CC[C@H]3OC(=O)CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C13H18O3/c1-13-7-6-10-8(2-5-12(15)16-10)9(13)3-4-11(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,13-/m0/s1
InChIKeyIFSUJJKLAULFLL-XHSYRHOGSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds

About (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione

(4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione (PubChem CID 10955154) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione.

Molecular Properties

Compound Name(4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
PubChem CID10955154
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
SMILESC[C@]12CC[C@H]3OC(=O)CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C13H18O3/c1-13-7-6-10-8(2-5-12(15)16-10)9(13)3-4-11(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,13-/m0/s1
InChIKeyIFSUJJKLAULFLL-XHSYRHOGSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione?
The IUPAC name of (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione (CID 10955154) is (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione.
What is the SMILES notation for (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione?
The canonical SMILES for (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione is C[C@]12CC[C@H]3OC(=O)CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione?
The InChIKey is IFSUJJKLAULFLL-XHSYRHOGSA-N. The full InChI is InChI=1S/C13H18O3/c1-13-7-6-10-8(2-5-12(15)16-10)9(13)3-4-11(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,13-/m0/s1.
What are the key properties of (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione?
(4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione has a molecular weight of 222.28 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione is sourced from PubChem (CID 10955154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).