[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

C25H40O9 — CID 58932884

IUPAC[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)CO)O[C@@]1(O)C(C)(C)/C=C/C=O
InChIInChI=1S/C25H40O9/c1-5-6-7-8-9-11-21(29)33-23-18(15-22(30)32-4)14-20(16-19(28)17-27)34-25(23,31)24(2,3)12-10-13-26/h10,12-13,15,19-20,23,27-28,31H,5-9,11,14,16-17H2,1-4H3/b12-10+,18-15+/t19-,20+,23+,25-/m1/s1
InChIKeyCUWRJOZYQQLIDX-MMEUZJFTSA-N
MW484.59 g/mol
LogP2.36
Rot. Bonds14

About [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (PubChem CID 58932884) has the molecular formula C25H40O9 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
PubChem CID58932884
Molecular FormulaC25H40O9
Molecular Weight484.59 g/mol
Exact Mass484.27
IUPAC Name[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)CO)O[C@@]1(O)C(C)(C)/C=C/C=O
InChIInChI=1S/C25H40O9/c1-5-6-7-8-9-11-21(29)33-23-18(15-22(30)32-4)14-20(16-19(28)17-27)34-25(23,31)24(2,3)12-10-13-26/h10,12-13,15,19-20,23,27-28,31H,5-9,11,14,16-17H2,1-4H3/b12-10+,18-15+/t19-,20+,23+,25-/m1/s1
InChIKeyCUWRJOZYQQLIDX-MMEUZJFTSA-N
XLogP2.36
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (CID 58932884) is [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)CO)O[C@@]1(O)C(C)(C)/C=C/C=O.
What is the InChIKey of [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The InChIKey is CUWRJOZYQQLIDX-MMEUZJFTSA-N. The full InChI is InChI=1S/C25H40O9/c1-5-6-7-8-9-11-21(29)33-23-18(15-22(30)32-4)14-20(16-19(28)17-27)34-25(23,31)24(2,3)12-10-13-26/h10,12-13,15,19-20,23,27-28,31H,5-9,11,14,16-17H2,1-4H3/b12-10+,18-15+/t19-,20+,23+,25-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate has a molecular weight of 484.59 g/mol, XLogP of 2.36, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is sourced from PubChem (CID 58932884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).