[(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate

C25H30O6 — CID 45103013

IUPAC[(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-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/c1-18(24(27)19(2)31-25(28)21-9-5-4-6-10-21)23(26)11-7-8-16-30-17-20-12-14-22(29-3)15-13-20/h4-7,9-15,18-19,23,26H,8,16-17H2,1-3H3/b11-7+/t18-,19+,23-/m0/s1
InChIKeyCBXNBYPKBVRUCF-IFSHIOBYSA-N
MW426.51 g/mol
LogP3.97
Rot. Bonds12

About [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate

[(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate (PubChem CID 45103013) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate
PubChem CID45103013
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-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/c1-18(24(27)19(2)31-25(28)21-9-5-4-6-10-21)23(26)11-7-8-16-30-17-20-12-14-22(29-3)15-13-20/h4-7,9-15,18-19,23,26H,8,16-17H2,1-3H3/b11-7+/t18-,19+,23-/m0/s1
InChIKeyCBXNBYPKBVRUCF-IFSHIOBYSA-N
XLogP3.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
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

[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
CID 66937908
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CID 91502233
[(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate
CID 155162347
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CID 10752160
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
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CID 156755731
[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate
CID 11001455
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CID 8864345
6-(4-methoxyphenyl)hexan-2-yl benzoate
CID 175474709
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate?
The IUPAC name of [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate (CID 45103013) is [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate.
What is the SMILES notation for [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate?
The canonical SMILES for [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-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 [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate?
The InChIKey is CBXNBYPKBVRUCF-IFSHIOBYSA-N. The full InChI is InChI=1S/C25H30O6/c1-18(24(27)19(2)31-25(28)21-9-5-4-6-10-21)23(26)11-7-8-16-30-17-20-12-14-22(29-3)15-13-20/h4-7,9-15,18-19,23,26H,8,16-17H2,1-3H3/b11-7+/t18-,19+,23-/m0/s1.
What are the key properties of [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate?
[(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate has a molecular weight of 426.51 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate is sourced from PubChem (CID 45103013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).