(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one

C24H32O5 — CID 11188791

IUPAC(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C
InChIInChI=1S/C24H32O5/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21(23(28)29-24)22(27)19-12-11-18(25)14-20(19)26/h8,10-12,14,17,21,25-26H,6-7,9,13H2,1-5H3/b16-10+/t17-,21+,24+/m1/s1
InChIKeyPUFZTKZBPIVBQR-UAQDBESWSA-N
MW400.52 g/mol
LogP5.32
Rot. Bonds8

About (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one

(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one (PubChem CID 11188791) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one
PubChem CID11188791
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C
InChIInChI=1S/C24H32O5/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21(23(28)29-24)22(27)19-12-11-18(25)14-20(19)26/h8,10-12,14,17,21,25-26H,6-7,9,13H2,1-5H3/b16-10+/t17-,21+,24+/m1/s1
InChIKeyPUFZTKZBPIVBQR-UAQDBESWSA-N
XLogP5.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Beta-Zearalenol
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Orsellinic Acid
CID 68072
Cytosporone B
CID 10687292

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one (CID 11188791) is (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one is CC(C)=CCC/C(C)=C/CC[C@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C.
What is the InChIKey of (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one?
The InChIKey is PUFZTKZBPIVBQR-UAQDBESWSA-N. The full InChI is InChI=1S/C24H32O5/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21(23(28)29-24)22(27)19-12-11-18(25)14-20(19)26/h8,10-12,14,17,21,25-26H,6-7,9,13H2,1-5H3/b16-10+/t17-,21+,24+/m1/s1.
What are the key properties of (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one?
(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one has a molecular weight of 400.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 11188791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).