[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate

C25H29NO6S — CID 147445232

IUPAC[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
SMILESC=CC[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=S)c1nccc(OC)c1OC(C)=O
InChIInChI=1S/C25H29NO6S/c1-6-10-20(32-19-11-8-7-9-12-19)17(3)30-25(28)16(2)15-22(33)23-24(31-18(4)27)21(29-5)13-14-26-23/h6-9,11-14,16-17,20H,1,10,15H2,2-5H3/t16-,17+,20-/m1/s1
InChIKeyDWZMBMXQOHROAH-FUHIMQAGSA-N
MW471.58 g/mol
LogP4.72
Rot. Bonds12

About [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate

[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate (PubChem CID 147445232) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate.

Molecular Properties

Compound Name[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
PubChem CID147445232
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
SMILESC=CC[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=S)c1nccc(OC)c1OC(C)=O
InChIInChI=1S/C25H29NO6S/c1-6-10-20(32-19-11-8-7-9-12-19)17(3)30-25(28)16(2)15-22(33)23-24(31-18(4)27)21(29-5)13-14-26-23/h6-9,11-14,16-17,20H,1,10,15H2,2-5H3/t16-,17+,20-/m1/s1
InChIKeyDWZMBMXQOHROAH-FUHIMQAGSA-N
XLogP4.72
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466157
[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
CID 152789231
[(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)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
CID 158225469
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147310285
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 152889250
[(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
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
CID 159935266
[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161062980

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?
The IUPAC name of [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate (CID 147445232) is [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate.
What is the SMILES notation for [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?
The canonical SMILES for [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate is C=CC[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=S)c1nccc(OC)c1OC(C)=O.
What is the InChIKey of [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?
The InChIKey is DWZMBMXQOHROAH-FUHIMQAGSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-6-10-20(32-19-11-8-7-9-12-19)17(3)30-25(28)16(2)15-22(33)23-24(31-18(4)27)21(29-5)13-14-26-23/h6-9,11-14,16-17,20H,1,10,15H2,2-5H3/t16-,17+,20-/m1/s1.
What are the key properties of [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?
[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate has a molecular weight of 471.58 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-phenoxyhex-5-en-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate is sourced from PubChem (CID 147445232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).