(3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid

C15H20O4 — CID 102227584

IUPAC(3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid
SMILESCC1=C(O)C(=O)[C@@H]2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C
InChIInChI=1S/C15H20O4/c1-7-11(16)12(17)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8-10,16H,4-6H2,1-3H3,(H,18,19)/t8-,9-,10+,14-,15+/m0/s1
InChIKeyBXFARSQJYWGLAG-UZGCMYEVSA-N
MW264.32 g/mol
LogP2.54
Rot. Bonds1

About (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid

(3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid (PubChem CID 102227584) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid
PubChem CID102227584
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid
SMILESCC1=C(O)C(=O)[C@@H]2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C
InChIInChI=1S/C15H20O4/c1-7-11(16)12(17)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8-10,16H,4-6H2,1-3H3,(H,18,19)/t8-,9-,10+,14-,15+/m0/s1
InChIKeyBXFARSQJYWGLAG-UZGCMYEVSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid?
The IUPAC name of (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid (CID 102227584) is (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid.
What is the SMILES notation for (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid?
The canonical SMILES for (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid is CC1=C(O)C(=O)[C@@H]2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C.
What is the InChIKey of (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid?
The InChIKey is BXFARSQJYWGLAG-UZGCMYEVSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-11(16)12(17)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8-10,16H,4-6H2,1-3H3,(H,18,19)/t8-,9-,10+,14-,15+/m0/s1.
What are the key properties of (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid?
(3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid is sourced from PubChem (CID 102227584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).