(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

C25H31NO5S — CID 10411803

IUPAC(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
SMILESCSc1ccccc1OC(C)(C)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIInChI=1S/C25H31NO5S/c1-25(2,31-20-12-7-8-13-21(20)32-3)24-29-17-19(10-5-4-6-14-22(27)28)23(30-24)18-11-9-15-26-16-18/h4-5,7-9,11-13,15-16,19,23-24H,6,10,14,17H2,1-3H3,(H,27,28)/b5-4-/t19-,23-,24+/m1/s1
InChIKeyXXPWPQBCBTVEOV-GWLGBLMRSA-N
MW457.59 g/mol
LogP5.50
Rot. Bonds10

About (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

(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 (PubChem CID 10411803) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10411803
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Name(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
SMILESCSc1ccccc1OC(C)(C)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIInChI=1S/C25H31NO5S/c1-25(2,31-20-12-7-8-13-21(20)32-3)24-29-17-19(10-5-4-6-14-22(27)28)23(30-24)18-11-9-15-26-16-18/h4-5,7-9,11-13,15-16,19,23-24H,6,10,14,17H2,1-3H3,(H,27,28)/b5-4-/t19-,23-,24+/m1/s1
InChIKeyXXPWPQBCBTVEOV-GWLGBLMRSA-N
XLogP5.50
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10322440
(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-[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-[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
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-(6-chloro-4-oxochromen-3-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 25005457
(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396903
7-[(2R,3R,4S)-4-[(4-phenylphenyl)methoxy]-2-pyridin-3-yloxolan-3-yl]hept-4-enoic acid
CID 57221466

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1ccccc1OC(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-methylsulfanylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is XXPWPQBCBTVEOV-GWLGBLMRSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-25(2,31-20-12-7-8-13-21(20)32-3)24-29-17-19(10-5-4-6-14-22(27)28)23(30-24)18-11-9-15-26-16-18/h4-5,7-9,11-13,15-16,19,23-24H,6,10,14,17H2,1-3H3,(H,27,28)/b5-4-/t19-,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.59 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10411803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).