ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate

C13H20O3 — CID 13285078

IUPACethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
SMILESC=C1C[C@@]2(O)CCCC[C@@]2(C(=O)OCC)C1
InChIInChI=1S/C13H20O3/c1-3-16-11(14)12-6-4-5-7-13(12,15)9-10(2)8-12/h15H,2-9H2,1H3/t12-,13-/m0/s1
InChIKeyNXKYIAQCEPRCDO-STQMWFEESA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds2

About ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate

ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate (PubChem CID 13285078) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
PubChem CID13285078
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
SMILESC=C1C[C@@]2(O)CCCC[C@@]2(C(=O)OCC)C1
InChIInChI=1S/C13H20O3/c1-3-16-11(14)12-6-4-5-7-13(12,15)9-10(2)8-12/h15H,2-9H2,1H3/t12-,13-/m0/s1
InChIKeyNXKYIAQCEPRCDO-STQMWFEESA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate with MolForge

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Related Compounds

ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
CID 11830031
ethyl (1S,3aR,7aS)-7a-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 13676933
ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate
CID 134906609
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 135057177
ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate
CID 162418840
methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate
CID 162418950
(3aS,7aR)-3a-hydroxy-7a-methyl-1-methylidene-3,4,6,7-tetrahydro-2H-inden-5-one
CID 10261709
Ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate
CID 102030882
ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10354867
ethyl 2-[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10377536

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate (CID 13285078) is ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate is C=C1C[C@@]2(O)CCCC[C@@]2(C(=O)OCC)C1.
What is the InChIKey of ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate?
The InChIKey is NXKYIAQCEPRCDO-STQMWFEESA-N. The full InChI is InChI=1S/C13H20O3/c1-3-16-11(14)12-6-4-5-7-13(12,15)9-10(2)8-12/h15H,2-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate?
ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 13285078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).