[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C25H29NO8 — CID 147310285

IUPAC[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESC=C[C@H](OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OCOC(C)=O)[C@H](C)Oc1ccccc1
InChIInChI=1S/C25H29NO8/c1-6-21(17(3)33-19-10-8-7-9-11-19)34-25(29)16(2)14-20(28)23-24(32-15-31-18(4)27)22(30-5)12-13-26-23/h6-13,16-17,21H,1,14-15H2,2-5H3/t16-,17+,21+/m1/s1
InChIKeyCXUZENGBLDCBRU-WWMYMODYSA-N
MW471.51 g/mol
LogP3.76
Rot. Bonds13

About [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 147310285) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
PubChem CID147310285
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESC=C[C@H](OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OCOC(C)=O)[C@H](C)Oc1ccccc1
InChIInChI=1S/C25H29NO8/c1-6-21(17(3)33-19-10-8-7-9-11-19)34-25(29)16(2)14-20(28)23-24(32-15-31-18(4)27)22(30-5)12-13-26-23/h6-13,16-17,21H,1,14-15H2,2-5H3/t16-,17+,21+/m1/s1
InChIKeyCXUZENGBLDCBRU-WWMYMODYSA-N
XLogP3.76
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158568006
[(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 162254495
[(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 160794054
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159011536
[(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 146735479
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159435766
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147204665
[(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158090922
[(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162151534
[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
CID 147445232
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 153088425

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The IUPAC name of [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 147310285) is [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is C=C[C@H](OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OCOC(C)=O)[C@H](C)Oc1ccccc1.
What is the InChIKey of [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The InChIKey is CXUZENGBLDCBRU-WWMYMODYSA-N. The full InChI is InChI=1S/C25H29NO8/c1-6-21(17(3)33-19-10-8-7-9-11-19)34-25(29)16(2)14-20(28)23-24(32-15-31-18(4)27)22(30-5)12-13-26-23/h6-13,16-17,21H,1,14-15H2,2-5H3/t16-,17+,21+/m1/s1.
What are the key properties of [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 471.51 g/mol, XLogP of 3.76, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 147310285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).