[(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate

C14H18O5 — CID 10038537

IUPAC[(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)CC1
InChIInChI=1S/C14H18O5/c1-2-3-4-5-12(15)19-11-6-7-14(17)10(8-11)9-18-13(14)16/h2-5,8,11,13,16-17H,6-7,9H2,1H3/b3-2+,5-4+/t11-,13?,14-/m0/s1
InChIKeyVOXUGQBSDOYPIT-XSWSBQJESA-N
MW266.29 g/mol
LogP0.83
Rot. Bonds3

About [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate

[(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 10038537) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID10038537
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)CC1
InChIInChI=1S/C14H18O5/c1-2-3-4-5-12(15)19-11-6-7-14(17)10(8-11)9-18-13(14)16/h2-5,8,11,13,16-17H,6-7,9H2,1H3/b3-2+,5-4+/t11-,13?,14-/m0/s1
InChIKeyVOXUGQBSDOYPIT-XSWSBQJESA-N
XLogP0.83
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate (CID 10038537) is [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)CC1.
What is the InChIKey of [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is VOXUGQBSDOYPIT-XSWSBQJESA-N. The full InChI is InChI=1S/C14H18O5/c1-2-3-4-5-12(15)19-11-6-7-14(17)10(8-11)9-18-13(14)16/h2-5,8,11,13,16-17H,6-7,9H2,1H3/b3-2+,5-4+/t11-,13?,14-/m0/s1.
What are the key properties of [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate?
[(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 266.29 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7aS)-1,7a-dihydroxy-3,5,6,7-tetrahydro-1H-2-benzofuran-5-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 10038537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).