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

C15H20O3 — CID 139586643

IUPAC(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid
SMILESCC1(C)C[C@@H]2C(=O)[C@@]3(C)CCC(C(=O)O)=C3[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+,15+/m1/s1
InChIKeyAPVSRGRSDSBWMN-FTGAXOIBSA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds1

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

(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid (PubChem CID 139586643) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid.

Molecular Properties

Compound Name(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid
PubChem CID139586643
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid
SMILESCC1(C)C[C@@H]2C(=O)[C@@]3(C)CCC(C(=O)O)=C3[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+,15+/m1/s1
InChIKeyAPVSRGRSDSBWMN-FTGAXOIBSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid?
The IUPAC name of (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid (CID 139586643) is (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid.
What is the SMILES notation for (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid?
The canonical SMILES for (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid is CC1(C)C[C@@H]2C(=O)[C@@]3(C)CCC(C(=O)O)=C3[C@@H]2C1.
What is the InChIKey of (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid?
The InChIKey is APVSRGRSDSBWMN-FTGAXOIBSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+,15+/m1/s1.
What are the key properties of (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid?
(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid is sourced from PubChem (CID 139586643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).