methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate

C15H18O5 — CID 139588349

IUPACmethyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)C1=C2C(OC)=C(C)O[C@H]2OC(C)=C1
InChIInChI=1S/C15H18O5/c1-8(6-12(16)17-4)11-7-9(2)19-15-13(11)14(18-5)10(3)20-15/h6-7,15H,1-5H3/b8-6+/t15-/m1/s1
InChIKeyZFLGIXPPHIPBBJ-PMGBHYCQSA-N
MW278.30 g/mol
LogP2.57
Rot. Bonds3

About methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate

methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate (PubChem CID 139588349) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate
PubChem CID139588349
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)C1=C2C(OC)=C(C)O[C@H]2OC(C)=C1
InChIInChI=1S/C15H18O5/c1-8(6-12(16)17-4)11-7-9(2)19-15-13(11)14(18-5)10(3)20-15/h6-7,15H,1-5H3/b8-6+/t15-/m1/s1
InChIKeyZFLGIXPPHIPBBJ-PMGBHYCQSA-N
XLogP2.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate (CID 139588349) is methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate is COC(=O)/C=C(\C)C1=C2C(OC)=C(C)O[C@H]2OC(C)=C1.
What is the InChIKey of methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate?
The InChIKey is ZFLGIXPPHIPBBJ-PMGBHYCQSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(6-12(16)17-4)11-7-9(2)19-15-13(11)14(18-5)10(3)20-15/h6-7,15H,1-5H3/b8-6+/t15-/m1/s1.
What are the key properties of methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate?
methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate has a molecular weight of 278.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]but-2-enoate is sourced from PubChem (CID 139588349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).