(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one

C39H53N3O9 — CID 118715451

IUPAC(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCc1cn(CC[C@H](C[C@H](O)C[C@@H]2CC=CC(=O)O2)OC)nn1
InChIInChI=1S/C39H53N3O9/c1-45-32(25-31(43)26-33-13-11-14-38(44)51-33)19-20-42-27-30(40-41-42)12-9-7-6-8-10-21-50-35-22-28(17-18-34(35)46-2)15-16-29-23-36(47-3)39(49-5)37(24-29)48-4/h11,14-18,22-24,27,31-33,43H,6-10,12-13,19-21,25-26H2,1-5H3/b16-15-/t31-,32+,33-/m0/s1
InChIKeyNVENMQCTCDVEIP-MOXNBGBSSA-N
MW707.87 g/mol
LogP6.47
Rot. Bonds23

About (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one

(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one (PubChem CID 118715451) has the molecular formula C39H53N3O9 and a molecular weight of 707.87 g/mol. Its IUPAC name is (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
PubChem CID118715451
Molecular FormulaC39H53N3O9
Molecular Weight707.87 g/mol
Exact Mass707.38
IUPAC Name(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCc1cn(CC[C@H](C[C@H](O)C[C@@H]2CC=CC(=O)O2)OC)nn1
InChIInChI=1S/C39H53N3O9/c1-45-32(25-31(43)26-33-13-11-14-38(44)51-33)19-20-42-27-30(40-41-42)12-9-7-6-8-10-21-50-35-22-28(17-18-34(35)46-2)15-16-29-23-36(47-3)39(49-5)37(24-29)48-4/h11,14-18,22-24,27,31-33,43H,6-10,12-13,19-21,25-26H2,1-5H3/b16-15-/t31-,32+,33-/m0/s1
InChIKeyNVENMQCTCDVEIP-MOXNBGBSSA-N
XLogP6.47
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231977
tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate
CID 46231978
(1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231979
(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
CID 118715453
8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 122188672
3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 122188676
4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
CID 127045891
benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate
CID 127046672
4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one
CID 134153012
7-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 145978161
4-Methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one
CID 155513875
4-Methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one
CID 155516092

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one (CID 118715451) is (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCc1cn(CC[C@H](C[C@H](O)C[C@@H]2CC=CC(=O)O2)OC)nn1.
What is the InChIKey of (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one?
The InChIKey is NVENMQCTCDVEIP-MOXNBGBSSA-N. The full InChI is InChI=1S/C39H53N3O9/c1-45-32(25-31(43)26-33-13-11-14-38(44)51-33)19-20-42-27-30(40-41-42)12-9-7-6-8-10-21-50-35-22-28(17-18-34(35)46-2)15-16-29-23-36(47-3)39(49-5)37(24-29)48-4/h11,14-18,22-24,27,31-33,43H,6-10,12-13,19-21,25-26H2,1-5H3/b16-15-/t31-,32+,33-/m0/s1.
What are the key properties of (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one?
(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one has a molecular weight of 707.87 g/mol, XLogP of 6.47, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118715451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).