5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine

C54H74N4O7S2 — CID 139645547

IUPAC5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine
SMILESCCCCCCCCSc1ncc(-c2ccc(O[C@@H](O[C@H](Oc3ccc(-c4cnc(SCCCCCCCC)nc4)cc3)C3COC4(CCCCC4)O3)C3COC4(CCCCC4)O3)cc2)cn1
InChIInChI=1S/C54H74N4O7S2/c1-3-5-7-9-11-19-33-66-51-55-35-43(36-56-51)41-21-25-45(26-22-41)61-49(47-39-59-53(64-47)29-15-13-16-30-53)63-50(48-40-60-54(65-48)31-17-14-18-32-54)62-46-27-23-42(24-28-46)44-37-57-52(58-38-44)67-34-20-12-10-8-6-4-2/h21-28,35-38,47-50H,3-20,29-34,39-40H2,1-2H3/t47?,48?,49-,50-/m0/s1
InChIKeyIOWMJUNWENNHIN-YVYCFMQLSA-N
MW955.34 g/mol
LogP13.78
Rot. Bonds26

About 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine

5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine (PubChem CID 139645547) has the molecular formula C54H74N4O7S2 and a molecular weight of 955.34 g/mol. Its IUPAC name is 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine.

Molecular Properties

Compound Name5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine
PubChem CID139645547
Molecular FormulaC54H74N4O7S2
Molecular Weight955.34 g/mol
Exact Mass954.50
IUPAC Name5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine
SMILESCCCCCCCCSc1ncc(-c2ccc(O[C@@H](O[C@H](Oc3ccc(-c4cnc(SCCCCCCCC)nc4)cc3)C3COC4(CCCCC4)O3)C3COC4(CCCCC4)O3)cc2)cn1
InChIInChI=1S/C54H74N4O7S2/c1-3-5-7-9-11-19-33-66-51-55-35-43(36-56-51)41-21-25-45(26-22-41)61-49(47-39-59-53(64-47)29-15-13-16-30-53)63-50(48-40-60-54(65-48)31-17-14-18-32-54)62-46-27-23-42(24-28-46)44-37-57-52(58-38-44)67-34-20-12-10-8-6-4-2/h21-28,35-38,47-50H,3-20,29-34,39-40H2,1-2H3/t47?,48?,49-,50-/m0/s1
InChIKeyIOWMJUNWENNHIN-YVYCFMQLSA-N
XLogP13.78
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.34
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine with MolForge

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Related Compounds

5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate
CID 14474668
(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol
CID 18658274
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
CID 100962398
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine
CID 14744809
5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
CID 14744812

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine?
The IUPAC name of 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine (CID 139645547) is 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine.
What is the SMILES notation for 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine?
The canonical SMILES for 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine is CCCCCCCCSc1ncc(-c2ccc(O[C@@H](O[C@H](Oc3ccc(-c4cnc(SCCCCCCCC)nc4)cc3)C3COC4(CCCCC4)O3)C3COC4(CCCCC4)O3)cc2)cn1.
What is the InChIKey of 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine?
The InChIKey is IOWMJUNWENNHIN-YVYCFMQLSA-N. The full InChI is InChI=1S/C54H74N4O7S2/c1-3-5-7-9-11-19-33-66-51-55-35-43(36-56-51)41-21-25-45(26-22-41)61-49(47-39-59-53(64-47)29-15-13-16-30-53)63-50(48-40-60-54(65-48)31-17-14-18-32-54)62-46-27-23-42(24-28-46)44-37-57-52(58-38-44)67-34-20-12-10-8-6-4-2/h21-28,35-38,47-50H,3-20,29-34,39-40H2,1-2H3/t47?,48?,49-,50-/m0/s1.
What are the key properties of 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine?
5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine has a molecular weight of 955.34 g/mol, XLogP of 13.78, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine is sourced from PubChem (CID 139645547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).