ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate

C45H59NO8 — CID 10417577

IUPACethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CC/C=C\C[C@@H]1CO[C@H](C(C)(C)CCCCOc2ccc(/C(=C\CCCCC(=O)OCC)c3cccnc3)cc2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C45H59NO8/c1-5-50-41(48)23-11-7-9-18-36-33-53-44(54-43(36)39-21-13-14-22-40(39)47)45(3,4)29-15-16-31-52-37-27-25-34(26-28-37)38(35-19-17-30-46-32-35)20-10-8-12-24-42(49)51-6-2/h7,9,13-14,17,19-22,25-28,30,32,36,43-44,47H,5-6,8,10-12,15-16,18,23-24,29,31,33H2,1-4H3/b9-7-,38-20+/t36-,43+,44+/m1/s1
InChIKeyCJRSNDBDPAAANZ-VHMVITGOSA-N
MW741.97 g/mol
LogP9.94
Rot. Bonds22

About ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate

ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate (PubChem CID 10417577) has the molecular formula C45H59NO8 and a molecular weight of 741.97 g/mol. Its IUPAC name is ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
PubChem CID10417577
Molecular FormulaC45H59NO8
Molecular Weight741.97 g/mol
Exact Mass741.42
IUPAC Nameethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CC/C=C\C[C@@H]1CO[C@H](C(C)(C)CCCCOc2ccc(/C(=C\CCCCC(=O)OCC)c3cccnc3)cc2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C45H59NO8/c1-5-50-41(48)23-11-7-9-18-36-33-53-44(54-43(36)39-21-13-14-22-40(39)47)45(3,4)29-15-16-31-52-37-27-25-34(26-28-37)38(35-19-17-30-46-32-35)20-10-8-12-24-42(49)51-6-2/h7,9,13-14,17,19-22,25-28,30,32,36,43-44,47H,5-6,8,10-12,15-16,18,23-24,29,31,33H2,1-4H3/b9-7-,38-20+/t36-,43+,44+/m1/s1
InChIKeyCJRSNDBDPAAANZ-VHMVITGOSA-N
XLogP9.94
TPSA113.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.97
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10373635
ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10411159
ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate
CID 10382440
ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10324283
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417291
methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
CID 10343751
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10028500
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfanylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10411803

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The IUPAC name of ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate (CID 10417577) is ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate.
What is the SMILES notation for ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The canonical SMILES for ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate is CCOC(=O)CC/C=C\C[C@@H]1CO[C@H](C(C)(C)CCCCOc2ccc(/C(=C\CCCCC(=O)OCC)c3cccnc3)cc2)O[C@@H]1c1ccccc1O.
What is the InChIKey of ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The InChIKey is CJRSNDBDPAAANZ-VHMVITGOSA-N. The full InChI is InChI=1S/C45H59NO8/c1-5-50-41(48)23-11-7-9-18-36-33-53-44(54-43(36)39-21-13-14-22-40(39)47)45(3,4)29-15-16-31-52-37-27-25-34(26-28-37)38(35-19-17-30-46-32-35)20-10-8-12-24-42(49)51-6-2/h7,9,13-14,17,19-22,25-28,30,32,36,43-44,47H,5-6,8,10-12,15-16,18,23-24,29,31,33H2,1-4H3/b9-7-,38-20+/t36-,43+,44+/m1/s1.
What are the key properties of ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate has a molecular weight of 741.97 g/mol, XLogP of 9.94, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate is sourced from PubChem (CID 10417577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).