[6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate

C47H90O7S2 — CID 171487362

IUPAC[6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCC1(CCCCC(CSCCCCC)OC(=O)CCCCCCCCC)OCC(CCO)O1)CSCCCCC
InChIInChI=1S/C47H90O7S2/c1-5-9-13-15-17-19-21-31-45(49)52-43(40-55-37-27-11-7-3)29-23-25-34-47(51-39-42(54-47)33-36-48)35-26-24-30-44(41-56-38-28-12-8-4)53-46(50)32-22-20-18-16-14-10-6-2/h42-44,48H,5-41H2,1-4H3
InChIKeyJIRPDLJUMDSRBG-UHFFFAOYSA-N
MW831.36 g/mol
LogP13.55
Rot. Bonds42

About [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate

[6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate (PubChem CID 171487362) has the molecular formula C47H90O7S2 and a molecular weight of 831.36 g/mol. Its IUPAC name is [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate.

Molecular Properties

Compound Name[6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate
PubChem CID171487362
Molecular FormulaC47H90O7S2
Molecular Weight831.36 g/mol
Exact Mass830.61
IUPAC Name[6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCC1(CCCCC(CSCCCCC)OC(=O)CCCCCCCCC)OCC(CCO)O1)CSCCCCC
InChIInChI=1S/C47H90O7S2/c1-5-9-13-15-17-19-21-31-45(49)52-43(40-55-37-27-11-7-3)29-23-25-34-47(51-39-42(54-47)33-36-48)35-26-24-30-44(41-56-38-28-12-8-4)53-46(50)32-22-20-18-16-14-10-6-2/h42-44,48H,5-41H2,1-4H3
InChIKeyJIRPDLJUMDSRBG-UHFFFAOYSA-N
XLogP13.55
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.36
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate?
The IUPAC name of [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate (CID 171487362) is [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate.
What is the SMILES notation for [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate?
The canonical SMILES for [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate is CCCCCCCCCC(=O)OC(CCCCC1(CCCCC(CSCCCCC)OC(=O)CCCCCCCCC)OCC(CCO)O1)CSCCCCC.
What is the InChIKey of [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate?
The InChIKey is JIRPDLJUMDSRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90O7S2/c1-5-9-13-15-17-19-21-31-45(49)52-43(40-55-37-27-11-7-3)29-23-25-34-47(51-39-42(54-47)33-36-48)35-26-24-30-44(41-56-38-28-12-8-4)53-46(50)32-22-20-18-16-14-10-6-2/h42-44,48H,5-41H2,1-4H3.
What are the key properties of [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate?
[6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate has a molecular weight of 831.36 g/mol, XLogP of 13.55, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(5-decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate is sourced from PubChem (CID 171487362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).