(1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid

C14H22O3 — CID 71722560

IUPAC(1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESC=C(C)C[C@@]1(O)C[C@H]2CC[C@]1(C(=O)O)C2(C)C
InChIInChI=1S/C14H22O3/c1-9(2)7-13(17)8-10-5-6-14(13,11(15)16)12(10,3)4/h10,17H,1,5-8H2,2-4H3,(H,15,16)/t10-,13-,14+/m1/s1
InChIKeyYNSUIMOEFPYGLM-HONMWMINSA-N
MW238.33 g/mol
LogP2.59
Rot. Bonds3

About (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid

(1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 71722560) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID71722560
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESC=C(C)C[C@@]1(O)C[C@H]2CC[C@]1(C(=O)O)C2(C)C
InChIInChI=1S/C14H22O3/c1-9(2)7-13(17)8-10-5-6-14(13,11(15)16)12(10,3)4/h10,17H,1,5-8H2,2-4H3,(H,15,16)/t10-,13-,14+/m1/s1
InChIKeyYNSUIMOEFPYGLM-HONMWMINSA-N
XLogP2.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid (CID 71722560) is (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid is C=C(C)C[C@@]1(O)C[C@H]2CC[C@]1(C(=O)O)C2(C)C.
What is the InChIKey of (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is YNSUIMOEFPYGLM-HONMWMINSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)7-13(17)8-10-5-6-14(13,11(15)16)12(10,3)4/h10,17H,1,5-8H2,2-4H3,(H,15,16)/t10-,13-,14+/m1/s1.
What are the key properties of (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-hydroxy-7,7-dimethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 71722560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).