methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C13H18O4 — CID 11184006

IUPACmethyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(=O)OC[C@H]2C=C[C@H]1C(C)C
InChIInChI=1S/C13H18O4/c1-7(2)9-5-4-8-6-17-13(15)10(8)11(9)12(14)16-3/h4-5,7-11H,6H2,1-3H3/t8-,9+,10-,11+/m1/s1
InChIKeyHRQGEZLBSCKDHP-YTWAJWBKSA-N
MW238.28 g/mol
LogP1.41
Rot. Bonds2

About methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 11184006) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID11184006
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(=O)OC[C@H]2C=C[C@H]1C(C)C
InChIInChI=1S/C13H18O4/c1-7(2)9-5-4-8-6-17-13(15)10(8)11(9)12(14)16-3/h4-5,7-11H,6H2,1-3H3/t8-,9+,10-,11+/m1/s1
InChIKeyHRQGEZLBSCKDHP-YTWAJWBKSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102398079
methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 134889469
dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
CID 11230543
methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101114502
methyl (3aS,4R,5R,7aS)-3-oxo-5-[(1E,3E)-penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11254028
methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101436710
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 11184006) is methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@@H]1[C@@H]2C(=O)OC[C@H]2C=C[C@H]1C(C)C.
What is the InChIKey of methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is HRQGEZLBSCKDHP-YTWAJWBKSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(2)9-5-4-8-6-17-13(15)10(8)11(9)12(14)16-3/h4-5,7-11H,6H2,1-3H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 11184006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).