(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane

C20H34O2 — CID 91447754

IUPAC(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane
SMILESC[C@@H]1C2CC(C[C@@H]2C)[C@@H]1C.C[C@@H]1C2CC(C[C@@H]2C)[C@@H]1C(=O)O
InChIInChI=1S/C10H16O2.C10H18/c1-5-3-7-4-8(5)6(2)9(7)10(11)12;1-6-4-9-5-10(6)8(3)7(9)2/h5-9H,3-4H2,1-2H3,(H,11,12);6-10H,4-5H2,1-3H3/t5-,6+,7?,8?,9+;6-,7+,8-,9?,10?/m00/s1
InChIKeyGNAONOZPGCMRBM-XIXUDLEYSA-N
MW306.49 g/mol
LogP4.93
Rot. Bonds1

About (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane

(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane (PubChem CID 91447754) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane
PubChem CID91447754
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane
SMILESC[C@@H]1C2CC(C[C@@H]2C)[C@@H]1C.C[C@@H]1C2CC(C[C@@H]2C)[C@@H]1C(=O)O
InChIInChI=1S/C10H16O2.C10H18/c1-5-3-7-4-8(5)6(2)9(7)10(11)12;1-6-4-9-5-10(6)8(3)7(9)2/h5-9H,3-4H2,1-2H3,(H,11,12);6-10H,4-5H2,1-3H3/t5-,6+,7?,8?,9+;6-,7+,8-,9?,10?/m00/s1
InChIKeyGNAONOZPGCMRBM-XIXUDLEYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane with MolForge

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Related Compounds

5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 23130233
(5R)-2,3,5-trimethylbicyclo[2.2.1]heptane
CID 59217509
2,3-dimethylbicyclo[2.2.1]heptane;bis(2,3,5-trimethylbicyclo[2.2.1]heptane)
CID 160833489
2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid
CID 178190225
(1S,3R,6R)-tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 55300462
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151
(2S,3R,5R)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid;(2S,3R,5S)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 157305496
(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid
CID 131034566
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
2-hydroxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,3,5-trimethylbicyclo[2.2.1]heptane
CID 123862631
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane (CID 91447754) is (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane is C[C@@H]1C2CC(C[C@@H]2C)[C@@H]1C.C[C@@H]1C2CC(C[C@@H]2C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane?
The InChIKey is GNAONOZPGCMRBM-XIXUDLEYSA-N. The full InChI is InChI=1S/C10H16O2.C10H18/c1-5-3-7-4-8(5)6(2)9(7)10(11)12;1-6-4-9-5-10(6)8(3)7(9)2/h5-9H,3-4H2,1-2H3,(H,11,12);6-10H,4-5H2,1-3H3/t5-,6+,7?,8?,9+;6-,7+,8-,9?,10?/m00/s1.
What are the key properties of (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane?
(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane has a molecular weight of 306.49 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 91447754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).