(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

C26H31NO7 — CID 10322440

IUPAC(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCOC(=O)c1ccccc1OC(C)(C)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIInChI=1S/C26H31NO7/c1-26(2,34-21-13-8-7-12-20(21)24(30)31-3)25-32-17-19(10-5-4-6-14-22(28)29)23(33-25)18-11-9-15-27-16-18/h4-5,7-9,11-13,15-16,19,23,25H,6,10,14,17H2,1-3H3,(H,28,29)/b5-4-/t19-,23-,25+/m1/s1
InChIKeyBLQRRTMBZPZHCY-AUKLWXOLSA-N
MW469.53 g/mol
LogP4.57
Rot. Bonds10

About (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 10322440) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID10322440
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCOC(=O)c1ccccc1OC(C)(C)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIInChI=1S/C26H31NO7/c1-26(2,34-21-13-8-7-12-20(21)24(30)31-3)25-32-17-19(10-5-4-6-14-22(28)29)23(33-25)18-11-9-15-27-16-18/h4-5,7-9,11-13,15-16,19,23,25H,6,10,14,17H2,1-3H3,(H,28,29)/b5-4-/t19-,23-,25+/m1/s1
InChIKeyBLQRRTMBZPZHCY-AUKLWXOLSA-N
XLogP4.57
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 67786588
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
(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10005110
(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10366600
(Z)-6-[(2S,4S,5R)-2-(furan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10088804
methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
CID 10454651
(Z)-6-[(2S,4S,5R)-2-(6-chloro-4-oxochromen-3-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 25005457
7-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-yloxolan-3-yl]hept-4-enoic acid
CID 67797765
(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396904
(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396903

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (CID 10322440) is (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is COC(=O)c1ccccc1OC(C)(C)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is BLQRRTMBZPZHCY-AUKLWXOLSA-N. The full InChI is InChI=1S/C26H31NO7/c1-26(2,34-21-13-8-7-12-20(21)24(30)31-3)25-32-17-19(10-5-4-6-14-22(28)29)23(33-25)18-11-9-15-27-16-18/h4-5,7-9,11-13,15-16,19,23,25H,6,10,14,17H2,1-3H3,(H,28,29)/b5-4-/t19-,23-,25+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 469.53 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 10322440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).