(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid

C15H20O3 — CID 177420963

IUPAC(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid
SMILESCC1=C2C(=O)C[C@]2(C)[C@H]2C[C@](C)(C(=O)O)C[C@H]2C1
InChIInChI=1S/C15H20O3/c1-8-4-9-5-14(2,13(17)18)6-10(9)15(3)7-11(16)12(8)15/h9-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+,14-,15-/m1/s1
InChIKeyJNYLXKYGYUANGD-ANGCBRKESA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds1

About (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid

(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid (PubChem CID 177420963) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid.

Molecular Properties

Compound Name(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid
PubChem CID177420963
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid
SMILESCC1=C2C(=O)C[C@]2(C)[C@H]2C[C@](C)(C(=O)O)C[C@H]2C1
InChIInChI=1S/C15H20O3/c1-8-4-9-5-14(2,13(17)18)6-10(9)15(3)7-11(16)12(8)15/h9-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+,14-,15-/m1/s1
InChIKeyJNYLXKYGYUANGD-ANGCBRKESA-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

Analyze (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid?
The IUPAC name of (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid (CID 177420963) is (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid.
What is the SMILES notation for (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid?
The canonical SMILES for (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid is CC1=C2C(=O)C[C@]2(C)[C@H]2C[C@](C)(C(=O)O)C[C@H]2C1.
What is the InChIKey of (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid?
The InChIKey is JNYLXKYGYUANGD-ANGCBRKESA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-9-5-14(2,13(17)18)6-10(9)15(3)7-11(16)12(8)15/h9-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+,14-,15-/m1/s1.
What are the key properties of (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid?
(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-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 (4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid is sourced from PubChem (CID 177420963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).