(2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C16H24O3 — CID 122372541

IUPAC(2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCCCCC/C=C/[C@@H]1CC2=C(CC[C@H](O)C2=O)O1
InChIInChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-15(19-12)10-9-14(17)16(13)18/h7-8,12,14,17H,2-6,9-11H2,1H3/b8-7+/t12-,14+/m1/s1
InChIKeyBUOPNNJIMAZXHO-KHAURHHGSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds6

About (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

(2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 122372541) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID122372541
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCCCCC/C=C/[C@@H]1CC2=C(CC[C@H](O)C2=O)O1
InChIInChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-15(19-12)10-9-14(17)16(13)18/h7-8,12,14,17H,2-6,9-11H2,1H3/b8-7+/t12-,14+/m1/s1
InChIKeyBUOPNNJIMAZXHO-KHAURHHGSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one with MolForge

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Related Compounds

(2S,7R)-7-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 46833711
(2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
CID 24777078
(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
CID 101103432
(4R)-4-[(E)-hept-1-enyl]-1,3-dioxolan-2-one
CID 11389786
3-oct-1-enyloxiran-2-one
CID 90850629
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
4-hept-1-enyloxetan-2-ol
CID 140814520
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 122372541) is (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CCCCCC/C=C/[C@@H]1CC2=C(CC[C@H](O)C2=O)O1.
What is the InChIKey of (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is BUOPNNJIMAZXHO-KHAURHHGSA-N. The full InChI is InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-15(19-12)10-9-14(17)16(13)18/h7-8,12,14,17H,2-6,9-11H2,1H3/b8-7+/t12-,14+/m1/s1.
What are the key properties of (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
(2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 264.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 122372541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).