2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid

C15H22O3 — CID 166634390

IUPAC2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid
SMILESCC1=C(CC(=O)O)C(=O)C[C@@]2(C)[C@H](C)CC[C@@]12C
InChIInChI=1S/C15H22O3/c1-9-5-6-14(3)10(2)11(7-13(17)18)12(16)8-15(9,14)4/h9H,5-8H2,1-4H3,(H,17,18)/t9-,14+,15+/m1/s1
InChIKeyMVMJWXPJCZNGCX-NKZPBKNFSA-N
MW250.34 g/mol
LogP3.19
Rot. Bonds2

About 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid

2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid (PubChem CID 166634390) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid
PubChem CID166634390
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid
SMILESCC1=C(CC(=O)O)C(=O)C[C@@]2(C)[C@H](C)CC[C@@]12C
InChIInChI=1S/C15H22O3/c1-9-5-6-14(3)10(2)11(7-13(17)18)12(16)8-15(9,14)4/h9H,5-8H2,1-4H3,(H,17,18)/t9-,14+,15+/m1/s1
InChIKeyMVMJWXPJCZNGCX-NKZPBKNFSA-N
XLogP3.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid?
The IUPAC name of 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid (CID 166634390) is 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid?
The canonical SMILES for 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid is CC1=C(CC(=O)O)C(=O)C[C@@]2(C)[C@H](C)CC[C@@]12C.
What is the InChIKey of 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid?
The InChIKey is MVMJWXPJCZNGCX-NKZPBKNFSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-6-14(3)10(2)11(7-13(17)18)12(16)8-15(9,14)4/h9H,5-8H2,1-4H3,(H,17,18)/t9-,14+,15+/m1/s1.
What are the key properties of 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid?
2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid has a molecular weight of 250.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid is sourced from PubChem (CID 166634390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).