2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane

C26H36F2O4S2 — CID 91092890

IUPAC2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane
SMILESCC=CCCC1CC[C@@H](C2CSC(C3COC(c4ccc(OCC)c(F)c4F)OC3)SC2)OC1
InChIInChI=1S/C26H36F2O4S2/c1-3-5-6-7-17-8-10-21(30-12-17)19-15-33-26(34-16-19)18-13-31-25(32-14-18)20-9-11-22(29-4-2)24(28)23(20)27/h3,5,9,11,17-19,21,25-26H,4,6-8,10,12-16H2,1-2H3/t17?,18?,19?,21-,25?,26?/m0/s1
InChIKeyUMMJDNSKQDHPMY-SPLAGVJDSA-N
MW514.70 g/mol
LogP6.60
Rot. Bonds8

About 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane

2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane (PubChem CID 91092890) has the molecular formula C26H36F2O4S2 and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane
PubChem CID91092890
Molecular FormulaC26H36F2O4S2
Molecular Weight514.70 g/mol
Exact Mass514.20
IUPAC Name2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane
SMILESCC=CCCC1CC[C@@H](C2CSC(C3COC(c4ccc(OCC)c(F)c4F)OC3)SC2)OC1
InChIInChI=1S/C26H36F2O4S2/c1-3-5-6-7-17-8-10-21(30-12-17)19-15-33-26(34-16-19)18-13-31-25(32-14-18)20-9-11-22(29-4-2)24(28)23(20)27/h3,5,9,11,17-19,21,25-26H,4,6-8,10,12-16H2,1-2H3/t17?,18?,19?,21-,25?,26?/m0/s1
InChIKeyUMMJDNSKQDHPMY-SPLAGVJDSA-N
XLogP6.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11386381
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane
CID 20621760
2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane
CID 20621768
2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane
CID 20621778
2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20621788
2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20621789
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane
CID 20621793
2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20621803
2-But-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane
CID 20621814
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane
CID 20621854
2-(4-Ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane
CID 20621856
5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane
CID 20621882

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane?
The IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane (CID 91092890) is 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane?
The canonical SMILES for 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane is CC=CCCC1CC[C@@H](C2CSC(C3COC(c4ccc(OCC)c(F)c4F)OC3)SC2)OC1.
What is the InChIKey of 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane?
The InChIKey is UMMJDNSKQDHPMY-SPLAGVJDSA-N. The full InChI is InChI=1S/C26H36F2O4S2/c1-3-5-6-7-17-8-10-21(30-12-17)19-15-33-26(34-16-19)18-13-31-25(32-14-18)20-9-11-22(29-4-2)24(28)23(20)27/h3,5,9,11,17-19,21,25-26H,4,6-8,10,12-16H2,1-2H3/t17?,18?,19?,21-,25?,26?/m0/s1.
What are the key properties of 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane?
2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane has a molecular weight of 514.70 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane is sourced from PubChem (CID 91092890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).