methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate

C21H28O5 — CID 46881290

IUPACmethyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate
SMILESCOC(=O)[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H28O5/c1-10(2)11-15(22)12-13(19(25)26-6)18-20(3,4)8-7-9-21(18,5)14(12)17(24)16(11)23/h10,13,18,22H,7-9H2,1-6H3/t13-,18-,21+/m0/s1
InChIKeyRNEHPGKHMXYLIX-LTBCBRHQSA-N
MW360.45 g/mol
LogP3.54
Rot. Bonds2

About methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate

methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate (PubChem CID 46881290) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate
PubChem CID46881290
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate
SMILESCOC(=O)[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H28O5/c1-10(2)11-15(22)12-13(19(25)26-6)18-20(3,4)8-7-9-21(18,5)14(12)17(24)16(11)23/h10,13,18,22H,7-9H2,1-6H3/t13-,18-,21+/m0/s1
InChIKeyRNEHPGKHMXYLIX-LTBCBRHQSA-N
XLogP3.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-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,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate?
The IUPAC name of methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate (CID 46881290) is methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate.
What is the SMILES notation for methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate?
The canonical SMILES for methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate is COC(=O)[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate?
The InChIKey is RNEHPGKHMXYLIX-LTBCBRHQSA-N. The full InChI is InChI=1S/C21H28O5/c1-10(2)11-15(22)12-13(19(25)26-6)18-20(3,4)8-7-9-21(18,5)14(12)17(24)16(11)23/h10,13,18,22H,7-9H2,1-6H3/t13-,18-,21+/m0/s1.
What are the key properties of methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate?
methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate is sourced from PubChem (CID 46881290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).