[(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate

C12H16O5 — CID 25187131

IUPAC[(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2COC[C@@H]2C=C[C@H]1OC(C)=O
InChIInChI=1S/C12H16O5/c1-7(13)16-11-4-3-9-5-15-6-10(9)12(11)17-8(2)14/h3-4,9-12H,5-6H2,1-2H3/t9-,10+,11+,12-/m0/s1
InChIKeySCHYJNLFJYJPGY-QCNOEVLYSA-N
MW240.25 g/mol
LogP0.68
Rot. Bonds2

About [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate

[(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate (PubChem CID 25187131) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate
PubChem CID25187131
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2COC[C@@H]2C=C[C@H]1OC(C)=O
InChIInChI=1S/C12H16O5/c1-7(13)16-11-4-3-9-5-15-6-10(9)12(11)17-8(2)14/h3-4,9-12H,5-6H2,1-2H3/t9-,10+,11+,12-/m0/s1
InChIKeySCHYJNLFJYJPGY-QCNOEVLYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 66903254
(4-hydroxyoxolan-3-yl) acetate
CID 14785283
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135
(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate?
The IUPAC name of [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate (CID 25187131) is [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate.
What is the SMILES notation for [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate?
The canonical SMILES for [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate is CC(=O)O[C@H]1[C@@H]2COC[C@@H]2C=C[C@H]1OC(C)=O.
What is the InChIKey of [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate?
The InChIKey is SCHYJNLFJYJPGY-QCNOEVLYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)16-11-4-3-9-5-15-6-10(9)12(11)17-8(2)14/h3-4,9-12H,5-6H2,1-2H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate?
[(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate has a molecular weight of 240.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate is sourced from PubChem (CID 25187131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).