methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate

C17H18O4 — CID 146167804

IUPACmethyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate
SMILESCOC(=O)c1ccc([C@]23C(=O)C=C(C)[C@H]2CC[C@H]3O)cc1
InChIInChI=1S/C17H18O4/c1-10-9-15(19)17(13(10)7-8-14(17)18)12-5-3-11(4-6-12)16(20)21-2/h3-6,9,13-14,18H,7-8H2,1-2H3/t13-,14-,17+/m1/s1
InChIKeyTWPHODWVVAZDOG-CPUCHLNUSA-N
MW286.33 g/mol
LogP2.01
Rot. Bonds2

About methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate

methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate (PubChem CID 146167804) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate
PubChem CID146167804
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate
SMILESCOC(=O)c1ccc([C@]23C(=O)C=C(C)[C@H]2CC[C@H]3O)cc1
InChIInChI=1S/C17H18O4/c1-10-9-15(19)17(13(10)7-8-14(17)18)12-5-3-11(4-6-12)16(20)21-2/h3-6,9,13-14,18H,7-8H2,1-2H3/t13-,14-,17+/m1/s1
InChIKeyTWPHODWVVAZDOG-CPUCHLNUSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate?
The IUPAC name of methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate (CID 146167804) is methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate?
The canonical SMILES for methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate is COC(=O)c1ccc([C@]23C(=O)C=C(C)[C@H]2CC[C@H]3O)cc1.
What is the InChIKey of methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate?
The InChIKey is TWPHODWVVAZDOG-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H18O4/c1-10-9-15(19)17(13(10)7-8-14(17)18)12-5-3-11(4-6-12)16(20)21-2/h3-6,9,13-14,18H,7-8H2,1-2H3/t13-,14-,17+/m1/s1.
What are the key properties of methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate?
methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate is sourced from PubChem (CID 146167804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).