methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate

C11H14O2 — CID 91753196

IUPACmethyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=CC=C[C@@H]2CCC[C@H]12
InChIInChI=1S/C11H14O2/c1-13-11(12)10-7-3-5-8-4-2-6-9(8)10/h3,5,7-9H,2,4,6H2,1H3/t8-,9-/m0/s1
InChIKeyABRJMTSLLBQAHF-IUCAKERBSA-N
MW178.23 g/mol
LogP2.07
Rot. Bonds1

About methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate

methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate (PubChem CID 91753196) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate
PubChem CID91753196
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namemethyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=CC=C[C@@H]2CCC[C@H]12
InChIInChI=1S/C11H14O2/c1-13-11(12)10-7-3-5-8-4-2-6-9(8)10/h3,5,7-9H,2,4,6H2,1H3/t8-,9-/m0/s1
InChIKeyABRJMTSLLBQAHF-IUCAKERBSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dehydronepetalactone
CID 528332
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534
methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 162819211
Methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate
CID 123733572
Methyl 2-cyclohex-2-en-1-ylprop-2-enoate
CID 330406
Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 13129899
methyl (7R)-tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134960738
Dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.0~2,5~]nona-3,7-diene-3,4-dicarboxylate
CID 13197754
Methyl 4-(methoxycarbonyl)tricyclo[4.2.1.0<2,5>]nona-3,7-diene-3-carboxylate
CID 3420168
Methyl 4-methylcyclohexene-1-carboxylate
CID 12726639
Methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635
Methyl bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 14872194

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate (CID 91753196) is methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate is COC(=O)C1=CC=C[C@@H]2CCC[C@H]12.
What is the InChIKey of methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is ABRJMTSLLBQAHF-IUCAKERBSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-11(12)10-7-3-5-8-4-2-6-9(8)10/h3,5,7-9H,2,4,6H2,1H3/t8-,9-/m0/s1.
What are the key properties of methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate?
methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 178.23 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 91753196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).