4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione

C15H20O3 — CID 22297383

IUPAC4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
SMILESCC1C(=O)CC2CC3=C(C(O)C(C)(C)C3=O)C21C
InChIInChI=1S/C15H20O3/c1-7-10(16)6-8-5-9-11(15(7,8)4)13(18)14(2,3)12(9)17/h7-8,13,18H,5-6H2,1-4H3
InChIKeyJDNHHSVZZOCUOM-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.89
Rot. Bonds

About 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione

4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione (PubChem CID 22297383) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione.

Molecular Properties

Compound Name4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
PubChem CID22297383
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
SMILESCC1C(=O)CC2CC3=C(C(O)C(C)(C)C3=O)C21C
InChIInChI=1S/C15H20O3/c1-7-10(16)6-8-5-9-11(15(7,8)4)13(18)14(2,3)12(9)17/h7-8,13,18H,5-6H2,1-4H3
InChIKeyJDNHHSVZZOCUOM-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione?
The IUPAC name of 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione (CID 22297383) is 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione.
What is the SMILES notation for 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione?
The canonical SMILES for 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione is CC1C(=O)CC2CC3=C(C(O)C(C)(C)C3=O)C21C.
What is the InChIKey of 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione?
The InChIKey is JDNHHSVZZOCUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-10(16)6-8-5-9-11(15(7,8)4)13(18)14(2,3)12(9)17/h7-8,13,18H,5-6H2,1-4H3.
What are the key properties of 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione?
4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione has a molecular weight of 248.32 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione is sourced from PubChem (CID 22297383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).