propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate

C17H26O5 — CID 101237282

IUPACpropan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
SMILESCC(C)OC(=O)/C=C1\C[C@@]2(C)C(=O)CCC[C@@]2(OC(C)C)O1
InChIInChI=1S/C17H26O5/c1-11(2)20-15(19)9-13-10-16(5)14(18)7-6-8-17(16,22-13)21-12(3)4/h9,11-12H,6-8,10H2,1-5H3/b13-9+/t16-,17+/m0/s1
InChIKeyFUVOSIFIAWDPTG-DKTLHIEFSA-N
MW310.39 g/mol
LogP3.12
Rot. Bonds4

About propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate

propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate (PubChem CID 101237282) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
PubChem CID101237282
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namepropan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
SMILESCC(C)OC(=O)/C=C1\C[C@@]2(C)C(=O)CCC[C@@]2(OC(C)C)O1
InChIInChI=1S/C17H26O5/c1-11(2)20-15(19)9-13-10-16(5)14(18)7-6-8-17(16,22-13)21-12(3)4/h9,11-12H,6-8,10H2,1-5H3/b13-9+/t16-,17+/m0/s1
InChIKeyFUVOSIFIAWDPTG-DKTLHIEFSA-N
XLogP3.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.12
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 propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate?
The IUPAC name of propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate (CID 101237282) is propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate.
What is the SMILES notation for propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate?
The canonical SMILES for propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate is CC(C)OC(=O)/C=C1\C[C@@]2(C)C(=O)CCC[C@@]2(OC(C)C)O1.
What is the InChIKey of propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate?
The InChIKey is FUVOSIFIAWDPTG-DKTLHIEFSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(2)20-15(19)9-13-10-16(5)14(18)7-6-8-17(16,22-13)21-12(3)4/h9,11-12H,6-8,10H2,1-5H3/b13-9+/t16-,17+/m0/s1.
What are the key properties of propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate?
propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate has a molecular weight of 310.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate is sourced from PubChem (CID 101237282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).