methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate

C13H20O4 — CID 146166347

IUPACmethyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate
SMILESCOC(=O)[C@]12CCCC[C@@H](O)[C@H]1C(=O)CCC2
InChIInChI=1S/C13H20O4/c1-17-12(16)13-7-3-2-5-9(14)11(13)10(15)6-4-8-13/h9,11,14H,2-8H2,1H3/t9-,11+,13+/m1/s1
InChIKeyKWVAXPQEVXTSSL-CDMKHQONSA-N
MW240.30 g/mol
LogP1.45
Rot. Bonds1

About methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate

methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate (PubChem CID 146166347) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate
PubChem CID146166347
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate
SMILESCOC(=O)[C@]12CCCC[C@@H](O)[C@H]1C(=O)CCC2
InChIInChI=1S/C13H20O4/c1-17-12(16)13-7-3-2-5-9(14)11(13)10(15)6-4-8-13/h9,11,14H,2-8H2,1H3/t9-,11+,13+/m1/s1
InChIKeyKWVAXPQEVXTSSL-CDMKHQONSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-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 methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate?
The IUPAC name of methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate (CID 146166347) is methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate.
What is the SMILES notation for methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate?
The canonical SMILES for methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate is COC(=O)[C@]12CCCC[C@@H](O)[C@H]1C(=O)CCC2.
What is the InChIKey of methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate?
The InChIKey is KWVAXPQEVXTSSL-CDMKHQONSA-N. The full InChI is InChI=1S/C13H20O4/c1-17-12(16)13-7-3-2-5-9(14)11(13)10(15)6-4-8-13/h9,11,14H,2-8H2,1H3/t9-,11+,13+/m1/s1.
What are the key properties of methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate?
methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate is sourced from PubChem (CID 146166347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).