2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid

C15H20O4 — CID 10706724

IUPAC2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid
SMILESC=C1C(C(=O)C(=O)O)=C(C)[C@H]2CC(C)(C)C[C@H]2[C@@H]1O
InChIInChI=1S/C15H20O4/c1-7-9-5-15(3,4)6-10(9)12(16)8(2)11(7)13(17)14(18)19/h9-10,12,16H,2,5-6H2,1,3-4H3,(H,18,19)/t9-,10-,12-/m1/s1
InChIKeyYAWFOXOTYKSYLZ-CKYFFXLPSA-N
MW264.32 g/mol
LogP1.94
Rot. Bonds2

About 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid

2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid (PubChem CID 10706724) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid
PubChem CID10706724
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid
SMILESC=C1C(C(=O)C(=O)O)=C(C)[C@H]2CC(C)(C)C[C@H]2[C@@H]1O
InChIInChI=1S/C15H20O4/c1-7-9-5-15(3,4)6-10(9)12(16)8(2)11(7)13(17)14(18)19/h9-10,12,16H,2,5-6H2,1,3-4H3,(H,18,19)/t9-,10-,12-/m1/s1
InChIKeyYAWFOXOTYKSYLZ-CKYFFXLPSA-N
XLogP1.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid (CID 10706724) is 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid is C=C1C(C(=O)C(=O)O)=C(C)[C@H]2CC(C)(C)C[C@H]2[C@@H]1O.
What is the InChIKey of 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid?
The InChIKey is YAWFOXOTYKSYLZ-CKYFFXLPSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-9-5-15(3,4)6-10(9)12(16)8(2)11(7)13(17)14(18)19/h9-10,12,16H,2,5-6H2,1,3-4H3,(H,18,19)/t9-,10-,12-/m1/s1.
What are the key properties of 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid?
2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid has a molecular weight of 264.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7S,7aR)-7-hydroxy-2,2,4-trimethyl-6-methylidene-3,3a,7,7a-tetrahydro-1H-inden-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 10706724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).