5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane

C27H36F2O4S — CID 91460180

IUPAC5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane
SMILESCC=CCOC1CC[C@@H](C2COC(C3CC=C(c4ccc(OCC)c(F)c4F)CC3)OC2)SC1
InChIInChI=1S/C27H36F2O4S/c1-3-5-14-31-21-10-13-24(34-17-21)20-15-32-27(33-16-20)19-8-6-18(7-9-19)22-11-12-23(30-4-2)26(29)25(22)28/h3,5-6,11-12,19-21,24,27H,4,7-10,13-17H2,1-2H3/t19?,20?,21?,24-,27?/m0/s1
InChIKeyZDOJTHHGXQNHAT-ULCRDSCMSA-N
MW494.64 g/mol
LogP6.39
Rot. Bonds8

About 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane

5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane (PubChem CID 91460180) has the molecular formula C27H36F2O4S and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane
PubChem CID91460180
Molecular FormulaC27H36F2O4S
Molecular Weight494.64 g/mol
Exact Mass494.23
IUPAC Name5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane
SMILESCC=CCOC1CC[C@@H](C2COC(C3CC=C(c4ccc(OCC)c(F)c4F)CC3)OC2)SC1
InChIInChI=1S/C27H36F2O4S/c1-3-5-14-31-21-10-13-24(34-17-21)20-15-32-27(33-16-20)19-8-6-18(7-9-19)22-11-12-23(30-4-2)26(29)25(22)28/h3,5-6,11-12,19-21,24,27H,4,7-10,13-17H2,1-2H3/t19?,20?,21?,24-,27?/m0/s1
InChIKeyZDOJTHHGXQNHAT-ULCRDSCMSA-N
XLogP6.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane?
The IUPAC name of 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane (CID 91460180) is 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane?
The canonical SMILES for 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane is CC=CCOC1CC[C@@H](C2COC(C3CC=C(c4ccc(OCC)c(F)c4F)CC3)OC2)SC1.
What is the InChIKey of 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane?
The InChIKey is ZDOJTHHGXQNHAT-ULCRDSCMSA-N. The full InChI is InChI=1S/C27H36F2O4S/c1-3-5-14-31-21-10-13-24(34-17-21)20-15-32-27(33-16-20)19-8-6-18(7-9-19)22-11-12-23(30-4-2)26(29)25(22)28/h3,5-6,11-12,19-21,24,27H,4,7-10,13-17H2,1-2H3/t19?,20?,21?,24-,27?/m0/s1.
What are the key properties of 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane?
5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane has a molecular weight of 494.64 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane is sourced from PubChem (CID 91460180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).