methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate

C15H16O5 — CID 102346484

IUPACmethyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2C[C@@]2(CO)COC(=O)C12
InChIInChI=1S/C15H16O5/c1-19-13(17)11-10-5-3-2-4-9(10)6-15(7-16)8-20-14(18)12(11)15/h2-5,11-12,16H,6-8H2,1H3/t11-,12?,15+/m0/s1
InChIKeyRRSAPSXLGBNNIG-CPNOVKFWSA-N
MW276.29 g/mol
LogP0.65
Rot. Bonds2

About methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate

methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate (PubChem CID 102346484) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate
PubChem CID102346484
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2C[C@@]2(CO)COC(=O)C12
InChIInChI=1S/C15H16O5/c1-19-13(17)11-10-5-3-2-4-9(10)6-15(7-16)8-20-14(18)12(11)15/h2-5,11-12,16H,6-8H2,1H3/t11-,12?,15+/m0/s1
InChIKeyRRSAPSXLGBNNIG-CPNOVKFWSA-N
XLogP0.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate with MolForge

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Related Compounds

dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 135041530
benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate
CID 172907939
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl 2-oxo-1,3-dihydroindene-1-carboxylate
CID 10888732
methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
CID 10513746
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate
CID 134956842
methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate
CID 135036503

Frequently Asked Questions

What is the IUPAC name of methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate?
The IUPAC name of methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate (CID 102346484) is methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate.
What is the SMILES notation for methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate?
The canonical SMILES for methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate is COC(=O)[C@H]1c2ccccc2C[C@@]2(CO)COC(=O)C12.
What is the InChIKey of methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate?
The InChIKey is RRSAPSXLGBNNIG-CPNOVKFWSA-N. The full InChI is InChI=1S/C15H16O5/c1-19-13(17)11-10-5-3-2-4-9(10)6-15(7-16)8-20-14(18)12(11)15/h2-5,11-12,16H,6-8H2,1H3/t11-,12?,15+/m0/s1.
What are the key properties of methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate?
methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate is sourced from PubChem (CID 102346484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).