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

C42H45NO8 — CID 10101171

IUPAC(E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(CCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C42H45NO8/c44-38-14-8-7-13-37(38)41-34(10-3-1-5-15-39(45)46)29-50-42(51-41)32-19-17-30(18-20-32)25-27-49-35-23-21-31(22-24-35)36(33-11-9-26-43-28-33)12-4-2-6-16-40(47)48/h1,3,7-9,11-14,17-24,26,28,34,41-42,44H,2,4-6,10,15-16,25,27,29H2,(H,45,46)(H,47,48)/b3-1-,36-12+/t34-,41+,42+/m1/s1
InChIKeyCYLNUDJRNOPMBL-CDHABOQKSA-N
MW691.82 g/mol
LogP8.70
Rot. Bonds18

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

(E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10101171) has the molecular formula C42H45NO8 and a molecular weight of 691.82 g/mol. Its IUPAC name is (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10101171
Molecular FormulaC42H45NO8
Molecular Weight691.82 g/mol
Exact Mass691.31
IUPAC Name(E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(CCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C42H45NO8/c44-38-14-8-7-13-37(38)41-34(10-3-1-5-15-39(45)46)29-50-42(51-41)32-19-17-30(18-20-32)25-27-49-35-23-21-31(22-24-35)36(33-11-9-26-43-28-33)12-4-2-6-16-40(47)48/h1,3,7-9,11-14,17-24,26,28,34,41-42,44H,2,4-6,10,15-16,25,27,29H2,(H,45,46)(H,47,48)/b3-1-,36-12+/t34-,41+,42+/m1/s1
InChIKeyCYLNUDJRNOPMBL-CDHABOQKSA-N
XLogP8.70
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 58.70
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-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10101171) is (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(CCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O.
What is the InChIKey of (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is CYLNUDJRNOPMBL-CDHABOQKSA-N. The full InChI is InChI=1S/C42H45NO8/c44-38-14-8-7-13-37(38)41-34(10-3-1-5-15-39(45)46)29-50-42(51-41)32-19-17-30(18-20-32)25-27-49-35-23-21-31(22-24-35)36(33-11-9-26-43-28-33)12-4-2-6-16-40(47)48/h1,3,7-9,11-14,17-24,26,28,34,41-42,44H,2,4-6,10,15-16,25,27,29H2,(H,45,46)(H,47,48)/b3-1-,36-12+/t34-,41+,42+/m1/s1.
What are the key properties of (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 691.82 g/mol, XLogP of 8.70, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[2-[4-[(2S,4S,5R)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenyl]ethoxy]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10101171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).