(4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one

C13H18O3 — CID 101255165

IUPAC(4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one
SMILESC[C@@H]1C[C@H]2C[C@H](O)C3=CC(=O)C[C@@]32[C@H](O)C1
InChIInChI=1S/C13H18O3/c1-7-2-8-4-11(15)10-5-9(14)6-13(8,10)12(16)3-7/h5,7-8,11-12,15-16H,2-4,6H2,1H3/t7-,8+,11+,12-,13+/m1/s1
InChIKeyINSNFTRZIKVNEB-DNDVSRKESA-N
MW222.28 g/mol
LogP1.04
Rot. Bonds

About (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one

(4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one (PubChem CID 101255165) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one.

Molecular Properties

Compound Name(4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one
PubChem CID101255165
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one
SMILESC[C@@H]1C[C@H]2C[C@H](O)C3=CC(=O)C[C@@]32[C@H](O)C1
InChIInChI=1S/C13H18O3/c1-7-2-8-4-11(15)10-5-9(14)6-13(8,10)12(16)3-7/h5,7-8,11-12,15-16H,2-4,6H2,1H3/t7-,8+,11+,12-,13+/m1/s1
InChIKeyINSNFTRZIKVNEB-DNDVSRKESA-N
XLogP1.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one?
The IUPAC name of (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one (CID 101255165) is (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one.
What is the SMILES notation for (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one?
The canonical SMILES for (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one is C[C@@H]1C[C@H]2C[C@H](O)C3=CC(=O)C[C@@]32[C@H](O)C1.
What is the InChIKey of (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one?
The InChIKey is INSNFTRZIKVNEB-DNDVSRKESA-N. The full InChI is InChI=1S/C13H18O3/c1-7-2-8-4-11(15)10-5-9(14)6-13(8,10)12(16)3-7/h5,7-8,11-12,15-16H,2-4,6H2,1H3/t7-,8+,11+,12-,13+/m1/s1.
What are the key properties of (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one?
(4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,7R,9R,9aS)-4,9-dihydroxy-7-methyl-1,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-2-one is sourced from PubChem (CID 101255165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).