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

C14H20O5 — CID 134979334

IUPACmethyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCCC1=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1C(=O)OC
InChIInChI=1S/C14H20O5/c1-5-8-6-9(17-3)12-10(7(2)19-14(12)16)11(8)13(15)18-4/h6-7,9-12H,5H2,1-4H3/t7-,9+,10+,11?,12-/m0/s1
InChIKeyWZKYTZFKOXGDHQ-LWBQQYAISA-N
MW268.31 g/mol
LogP1.32
Rot. Bonds3

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

methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134979334) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134979334
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCCC1=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1C(=O)OC
InChIInChI=1S/C14H20O5/c1-5-8-6-9(17-3)12-10(7(2)19-14(12)16)11(8)13(15)18-4/h6-7,9-12H,5H2,1-4H3/t7-,9+,10+,11?,12-/m0/s1
InChIKeyWZKYTZFKOXGDHQ-LWBQQYAISA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate with MolForge

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Related Compounds

methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979333
methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 14362764
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate
CID 139247556
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
CID 100968383
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 130351734
methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate
CID 102598595
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14979490
(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 101381731
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 134979334) is methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is CCC1=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1C(=O)OC.
What is the InChIKey of methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is WZKYTZFKOXGDHQ-LWBQQYAISA-N. The full InChI is InChI=1S/C14H20O5/c1-5-8-6-9(17-3)12-10(7(2)19-14(12)16)11(8)13(15)18-4/h6-7,9-12H,5H2,1-4H3/t7-,9+,10+,11?,12-/m0/s1.
What are the key properties of methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134979334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).