(2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid

C15H22O2 — CID 139585258

IUPAC(2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid
SMILESCC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@@H](C)C12CC2
InChIInChI=1S/C15H22O2/c1-9-6-11-7-14(3,13(16)17)8-12(11)10(2)15(9)4-5-15/h9,11H,4-8H2,1-3H3,(H,16,17)/t9-,11-,14+/m1/s1
InChIKeyUJGMUYZMHUNIBX-UDZFHETQSA-N
MW234.34 g/mol
LogP3.62
Rot. Bonds1

About (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid

(2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid (PubChem CID 139585258) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid
PubChem CID139585258
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid
SMILESCC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@@H](C)C12CC2
InChIInChI=1S/C15H22O2/c1-9-6-11-7-14(3,13(16)17)8-12(11)10(2)15(9)4-5-15/h9,11H,4-8H2,1-3H3,(H,16,17)/t9-,11-,14+/m1/s1
InChIKeyUJGMUYZMHUNIBX-UDZFHETQSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid (CID 139585258) is (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid is CC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@@H](C)C12CC2.
What is the InChIKey of (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is UJGMUYZMHUNIBX-UDZFHETQSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-6-11-7-14(3,13(16)17)8-12(11)10(2)15(9)4-5-15/h9,11H,4-8H2,1-3H3,(H,16,17)/t9-,11-,14+/m1/s1.
What are the key properties of (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid?
(2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 139585258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).