(1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid

C15H20O3 — CID 5326077

IUPAC(1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid
SMILESCC1=C2CC(C)(C)C[C@H]3C[C@@]3(C(=O)O)[C@@H]2CC1=O
InChIInChI=1S/C15H20O3/c1-8-10-7-14(2,3)5-9-6-15(9,13(17)18)11(10)4-12(8)16/h9,11H,4-7H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1
InChIKeySTEFDXGKULBYNU-ISOBSLSZSA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds1

About (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid

(1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid (PubChem CID 5326077) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid.

Molecular Properties

Compound Name(1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid
PubChem CID5326077
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid
SMILESCC1=C2CC(C)(C)C[C@H]3C[C@@]3(C(=O)O)[C@@H]2CC1=O
InChIInChI=1S/C15H20O3/c1-8-10-7-14(2,3)5-9-6-15(9,13(17)18)11(10)4-12(8)16/h9,11H,4-7H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1
InChIKeySTEFDXGKULBYNU-ISOBSLSZSA-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 (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid?
The IUPAC name of (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid (CID 5326077) is (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid.
What is the SMILES notation for (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid?
The canonical SMILES for (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid is CC1=C2CC(C)(C)C[C@H]3C[C@@]3(C(=O)O)[C@@H]2CC1=O.
What is the InChIKey of (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid?
The InChIKey is STEFDXGKULBYNU-ISOBSLSZSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-10-7-14(2,3)5-9-6-15(9,13(17)18)11(10)4-12(8)16/h9,11H,4-7H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1.
What are the key properties of (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid?
(1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-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 (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid is sourced from PubChem (CID 5326077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).