(5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one

C22H28O6 — CID 163116567

IUPAC(5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one
SMILESCO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC(=O)C(C)C)C(=O)O1
InChIInChI=1S/C22H28O6/c1-14(2)19(24)10-8-15(3)6-5-7-16-13-22(27-4,28-21(16)26)18-12-17(23)9-11-20(18)25/h6,9,11-14,23,25H,5,7-8,10H2,1-4H3/b15-6+/t22-/m0/s1
InChIKeyAAKOJKILQYULNF-DUVHBICTSA-N
MW388.46 g/mol
LogP4.11
Rot. Bonds9

About (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one

(5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one (PubChem CID 163116567) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one.

Molecular Properties

Compound Name(5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one
PubChem CID163116567
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one
SMILESCO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC(=O)C(C)C)C(=O)O1
InChIInChI=1S/C22H28O6/c1-14(2)19(24)10-8-15(3)6-5-7-16-13-22(27-4,28-21(16)26)18-12-17(23)9-11-20(18)25/h6,9,11-14,23,25H,5,7-8,10H2,1-4H3/b15-6+/t22-/m0/s1
InChIKeyAAKOJKILQYULNF-DUVHBICTSA-N
XLogP4.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one?
The IUPAC name of (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one (CID 163116567) is (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one.
What is the SMILES notation for (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one?
The canonical SMILES for (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one is CO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC(=O)C(C)C)C(=O)O1.
What is the InChIKey of (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one?
The InChIKey is AAKOJKILQYULNF-DUVHBICTSA-N. The full InChI is InChI=1S/C22H28O6/c1-14(2)19(24)10-8-15(3)6-5-7-16-13-22(27-4,28-21(16)26)18-12-17(23)9-11-20(18)25/h6,9,11-14,23,25H,5,7-8,10H2,1-4H3/b15-6+/t22-/m0/s1.
What are the key properties of (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one?
(5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one has a molecular weight of 388.46 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one is sourced from PubChem (CID 163116567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).