methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate

C13H20O3 — CID 71080764

IUPACmethyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=CCC(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C13H20O3/c1-7-4-5-9(13(15)16-3)10-6-11(14)8(2)12(7)10/h5,7-8,10-12,14H,4,6H2,1-3H3/t7?,8-,10+,11-,12+/m0/s1
InChIKeyDANJYWQPXLTNMC-AQFFIIOUSA-N
MW224.30 g/mol
LogP1.76
Rot. Bonds1

About methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate

methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 71080764) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate
PubChem CID71080764
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=CCC(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C13H20O3/c1-7-4-5-9(13(15)16-3)10-6-11(14)8(2)12(7)10/h5,7-8,10-12,14H,4,6H2,1-3H3/t7?,8-,10+,11-,12+/m0/s1
InChIKeyDANJYWQPXLTNMC-AQFFIIOUSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate (CID 71080764) is methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate is COC(=O)C1=CCC(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.
What is the InChIKey of methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate?
The InChIKey is DANJYWQPXLTNMC-AQFFIIOUSA-N. The full InChI is InChI=1S/C13H20O3/c1-7-4-5-9(13(15)16-3)10-6-11(14)8(2)12(7)10/h5,7-8,10-12,14H,4,6H2,1-3H3/t7?,8-,10+,11-,12+/m0/s1.
What are the key properties of methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate?
methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3aS,7aS)-2-hydroxy-1,7-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 71080764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).