methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate

C13H20O3 — CID 139095689

IUPACmethyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
SMILESCC[C@@H]1C=C2CCC[C@@H]2[C@@H](C(=O)OC)[C@@H]1O
InChIInChI=1S/C13H20O3/c1-3-8-7-9-5-4-6-10(9)11(12(8)14)13(15)16-2/h7-8,10-12,14H,3-6H2,1-2H3/t8-,10+,11-,12-/m1/s1
InChIKeyZJUFGVPVHOCUDQ-SASUGWTJSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds2

About methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate

methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate (PubChem CID 139095689) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
PubChem CID139095689
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
SMILESCC[C@@H]1C=C2CCC[C@@H]2[C@@H](C(=O)OC)[C@@H]1O
InChIInChI=1S/C13H20O3/c1-3-8-7-9-5-4-6-10(9)11(12(8)14)13(15)16-2/h7-8,10-12,14H,3-6H2,1-2H3/t8-,10+,11-,12-/m1/s1
InChIKeyZJUFGVPVHOCUDQ-SASUGWTJSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate with MolForge

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Related Compounds

methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate
CID 138971569
6-methylbicyclo[3.2.0]hept-1(7)-ene
CID 143301654
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
methyl 4-oxocycloheptane-1-carboxylate
CID 11116477
dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate
CID 11473099
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 11898694
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate (CID 139095689) is methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate is CC[C@@H]1C=C2CCC[C@@H]2[C@@H](C(=O)OC)[C@@H]1O.
What is the InChIKey of methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The InChIKey is ZJUFGVPVHOCUDQ-SASUGWTJSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-8-7-9-5-4-6-10(9)11(12(8)14)13(15)16-2/h7-8,10-12,14H,3-6H2,1-2H3/t8-,10+,11-,12-/m1/s1.
What are the key properties of methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 139095689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).