(E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid

C41H51NO8 — CID 10101127

IUPAC(E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(CCCCOc1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)O1
InChIInChI=1S/C41H51NO8/c1-41(2,40-49-29-32(14-5-3-7-19-37(44)45)39(50-40)35-17-9-10-18-36(35)43)25-11-12-27-48-33-23-21-30(22-24-33)34(31-15-13-26-42-28-31)16-6-4-8-20-38(46)47/h3,5,9-10,13,15-18,21-24,26,28,32,39-40,43H,4,6-8,11-12,14,19-20,25,27,29H2,1-2H3,(H,44,45)(H,46,47)/b5-3-,34-16+/t32-,39+,40+/m1/s1
InChIKeyITAHOABBCLVCGE-FLJLBPKESA-N
MW685.86 g/mol
LogP8.98
Rot. Bonds20

About (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid

(E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10101127) has the molecular formula C41H51NO8 and a molecular weight of 685.86 g/mol. Its IUPAC name is (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10101127
Molecular FormulaC41H51NO8
Molecular Weight685.86 g/mol
Exact Mass685.36
IUPAC Name(E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(CCCCOc1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)O1
InChIInChI=1S/C41H51NO8/c1-41(2,40-49-29-32(14-5-3-7-19-37(44)45)39(50-40)35-17-9-10-18-36(35)43)25-11-12-27-48-33-23-21-30(22-24-33)34(31-15-13-26-42-28-31)16-6-4-8-20-38(46)47/h3,5,9-10,13,15-18,21-24,26,28,32,39-40,43H,4,6-8,11-12,14,19-20,25,27,29H2,1-2H3,(H,44,45)(H,46,47)/b5-3-,34-16+/t32-,39+,40+/m1/s1
InChIKeyITAHOABBCLVCGE-FLJLBPKESA-N
XLogP8.98
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.86
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid with MolForge

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Related Compounds

(Z)-6-[2-(1-Methyl-1-phenoxy-ethyl)-4-pyridin-3-yl-[1,3]dioxan-5-yl]-hex-4-enoic acid
CID 44209341
(Z)-6-{2-[1-(4-tert-Butyl-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374507
3-(4-((R)-3-(4-ethyl-2-(pyridin-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439626
(E)-7-{5-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-pyridin-3-yl}-7-phenyl-hept-6-enoic acid
CID 10008231
(E)-7-[4-(6-{3-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-phenoxy}-hexyloxy)-phenyl]-7-pyridin-3-yl-hept-6-enoic acid
CID 10010367
(E)-7-{6-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-naphthalen-2-yl}-7-pyridin-3-yl-hept-6-enoic acid
CID 10031827
(E)-7-(4-{4-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-benzyloxy}-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 10055313
(E)-7-(4-{6-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-6-methyl-heptyl}-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 10055372
(E)-7-(4-{1-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-1-methyl-ethyl}-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 10077517
(E)-7-(3-{4-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-benzyloxy}-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 10078249
(E)-7-[4-(2-{2-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-phenoxy}-ethoxy)-phenyl]-7-pyridin-3-yl-hept-6-enoic acid
CID 10078486
(E)-7-[4-(2-{4-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-phenyl}-ethoxy)-phenyl]-7-pyridin-3-yl-hept-6-enoic acid
CID 10101171

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10101127) is (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is CC(C)(CCCCOc1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)O1.
What is the InChIKey of (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is ITAHOABBCLVCGE-FLJLBPKESA-N. The full InChI is InChI=1S/C41H51NO8/c1-41(2,40-49-29-32(14-5-3-7-19-37(44)45)39(50-40)35-17-9-10-18-36(35)43)25-11-12-27-48-33-23-21-30(22-24-33)34(31-15-13-26-42-28-31)16-6-4-8-20-38(46)47/h3,5,9-10,13,15-18,21-24,26,28,32,39-40,43H,4,6-8,11-12,14,19-20,25,27,29H2,1-2H3,(H,44,45)(H,46,47)/b5-3-,34-16+/t32-,39+,40+/m1/s1.
What are the key properties of (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 685.86 g/mol, XLogP of 8.98, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10101127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).