ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate

C16H22O2 — CID 102301673

IUPACethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C2CCCCC2=C2CCC[C@@H]21
InChIInChI=1S/C16H22O2/c1-2-18-16(17)15-10-11-6-3-4-7-12(11)13-8-5-9-14(13)15/h10,14-15H,2-9H2,1H3/t14-,15-/m0/s1
InChIKeyYAFTZXSQGHRTDG-GJZGRUSLSA-N
MW246.35 g/mol
LogP3.78
Rot. Bonds2

About ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate

ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate (PubChem CID 102301673) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
PubChem CID102301673
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C2CCCCC2=C2CCC[C@@H]21
InChIInChI=1S/C16H22O2/c1-2-18-16(17)15-10-11-6-3-4-7-12(11)13-8-5-9-14(13)15/h10,14-15H,2-9H2,1H3/t14-,15-/m0/s1
InChIKeyYAFTZXSQGHRTDG-GJZGRUSLSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The IUPAC name of ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate (CID 102301673) is ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The canonical SMILES for ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate is CCOC(=O)[C@H]1C=C2CCCCC2=C2CCC[C@@H]21.
What is the InChIKey of ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The InChIKey is YAFTZXSQGHRTDG-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-18-16(17)15-10-11-6-3-4-7-12(11)13-8-5-9-14(13)15/h10,14-15H,2-9H2,1H3/t14-,15-/m0/s1.
What are the key properties of ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 102301673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).