methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C16H22O6 — CID 14005463

IUPACmethyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CCC3OCCO3)[C@H]2C=C[C@H]1C
InChIInChI=1S/C16H22O6/c1-9-3-4-10-11(5-6-12-20-7-8-21-12)22-16(18)14(10)13(9)15(17)19-2/h3-4,9-14H,5-8H2,1-2H3/t9-,10-,11-,13-,14-/m1/s1
InChIKeyYXPCVMMDORHRNV-JIFFNSBPSA-N
MW310.35 g/mol
LogP1.29
Rot. Bonds4

About methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 14005463) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID14005463
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namemethyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CCC3OCCO3)[C@H]2C=C[C@H]1C
InChIInChI=1S/C16H22O6/c1-9-3-4-10-11(5-6-12-20-7-8-21-12)22-16(18)14(10)13(9)15(17)19-2/h3-4,9-14H,5-8H2,1-2H3/t9-,10-,11-,13-,14-/m1/s1
InChIKeyYXPCVMMDORHRNV-JIFFNSBPSA-N
XLogP1.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 14005463) is methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CCC3OCCO3)[C@H]2C=C[C@H]1C.
What is the InChIKey of methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is YXPCVMMDORHRNV-JIFFNSBPSA-N. The full InChI is InChI=1S/C16H22O6/c1-9-3-4-10-11(5-6-12-20-7-8-21-12)22-16(18)14(10)13(9)15(17)19-2/h3-4,9-14H,5-8H2,1-2H3/t9-,10-,11-,13-,14-/m1/s1.
What are the key properties of methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,4R,5R,7aS)-1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 14005463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).