[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate

C25H30O6 — CID 66937908

IUPAC[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
SMILESCOc1ccc(COCC=C(C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H30O6/c1-17(14-15-30-16-20-10-12-22(29-4)13-11-20)23(26)18(2)24(27)19(3)31-25(28)21-8-6-5-7-9-21/h5-14,18-19,23,26H,15-16H2,1-4H3/t18-,19+,23-/m1/s1
InChIKeyIKIIMNWKSYFQTQ-SELNLUPBSA-N
MW426.51 g/mol
LogP3.97
Rot. Bonds11

About [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate

[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate (PubChem CID 66937908) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
PubChem CID66937908
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
SMILESCOc1ccc(COCC=C(C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H30O6/c1-17(14-15-30-16-20-10-12-22(29-4)13-11-20)23(26)18(2)24(27)19(3)31-25(28)21-8-6-5-7-9-21/h5-14,18-19,23,26H,15-16H2,1-4H3/t18-,19+,23-/m1/s1
InChIKeyIKIIMNWKSYFQTQ-SELNLUPBSA-N
XLogP3.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate?
The IUPAC name of [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate (CID 66937908) is [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate.
What is the SMILES notation for [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate?
The canonical SMILES for [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate is COc1ccc(COCC=C(C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate?
The InChIKey is IKIIMNWKSYFQTQ-SELNLUPBSA-N. The full InChI is InChI=1S/C25H30O6/c1-17(14-15-30-16-20-10-12-22(29-4)13-11-20)23(26)18(2)24(27)19(3)31-25(28)21-8-6-5-7-9-21/h5-14,18-19,23,26H,15-16H2,1-4H3/t18-,19+,23-/m1/s1.
What are the key properties of [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate?
[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate has a molecular weight of 426.51 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate is sourced from PubChem (CID 66937908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).