[(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate

C12H16O5 — CID 137321647

IUPAC[(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C12H16O5/c1-7(13)15-11-9-5-3-4-6-10(9)12(17-11)16-8(2)14/h3-4,9-12H,5-6H2,1-2H3/t9-,10+,11-,12+
InChIKeyPNOSKYDPFBDBMV-BKUVIOGVSA-N
MW240.25 g/mol
LogP1.38
Rot. Bonds2

About [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate

[(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate (PubChem CID 137321647) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate
PubChem CID137321647
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C12H16O5/c1-7(13)15-11-9-5-3-4-6-10(9)12(17-11)16-8(2)14/h3-4,9-12H,5-6H2,1-2H3/t9-,10+,11-,12+
InChIKeyPNOSKYDPFBDBMV-BKUVIOGVSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate?
The IUPAC name of [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate (CID 137321647) is [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate?
The canonical SMILES for [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate is CC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@H]2CC=CC[C@H]12.
What is the InChIKey of [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate?
The InChIKey is PNOSKYDPFBDBMV-BKUVIOGVSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)15-11-9-5-3-4-6-10(9)12(17-11)16-8(2)14/h3-4,9-12H,5-6H2,1-2H3/t9-,10+,11-,12+.
What are the key properties of [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate?
[(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate has a molecular weight of 240.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aR,7aS)-3-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 137321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).