methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

C13H16O5 — CID 10060747

IUPACmethyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@H]2CCC=C[C@H]2O1
InChIInChI=1S/C13H16O5/c1-16-11(14)7-10-12(13(15)17-2)8-5-3-4-6-9(8)18-10/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyKGDPPPQSWCOULL-DTWKUNHWSA-N
MW252.27 g/mol
LogP1.34
Rot. Bonds3

About methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 10060747) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID10060747
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@H]2CCC=C[C@H]2O1
InChIInChI=1S/C13H16O5/c1-16-11(14)7-10-12(13(15)17-2)8-5-3-4-6-9(8)18-10/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyKGDPPPQSWCOULL-DTWKUNHWSA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one
CID 145954038
Ficipyrone B
CID 139584738
Methyl 2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,3-dihydrofuran-4-carboxylate
CID 14956101
methyl (1R,2R,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
CID 13377898
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709
methyl (4R,5S)-4-ethoxy-5-methylcyclopentene-1-carboxylate
CID 15937090
methyl 2,2-dimethyl-8-oxo-9,9b-dihydro-3H-furo[2,3-h]chromene-6-carboxylate
CID 90701920
methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101340489
methyl (3S,3aR,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-carboxylate
CID 101947452
(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one
CID 102526054
methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134855263

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 10060747) is methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)[C@H]2CCC=C[C@H]2O1.
What is the InChIKey of methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is KGDPPPQSWCOULL-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-11(14)7-10-12(13(15)17-2)8-5-3-4-6-9(8)18-10/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 10060747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).