ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate

C41H86O14P4S4 — CID 146388692

IUPACethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate
SMILESCCOC(=O)CCSP(=O)(OC(C)C)OC(C)CSP(=O)(OC(C)CSP(=O)(OC(C)CC(C)C)OC(C)CC(C)C)OC(C)CSP(=O)(OC(C)CC(C)C)OC(C)CC(C)C
InChIInChI=1S/C41H86O14P4S4/c1-19-47-41(42)20-21-60-56(43,48-33(10)11)53-38(16)26-63-59(46,54-39(17)27-61-57(44,49-34(12)22-29(2)3)50-35(13)23-30(4)5)55-40(18)28-62-58(45,51-36(14)24-31(6)7)52-37(15)25-32(8)9/h29-40H,19-28H2,1-18H3
InChIKeyJJHZHUVOWFPBAS-UHFFFAOYSA-N
MW1055.29 g/mol
LogP15.75
Rot. Bonds38

About ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate

ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate (PubChem CID 146388692) has the molecular formula C41H86O14P4S4 and a molecular weight of 1055.29 g/mol. Its IUPAC name is ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate
PubChem CID146388692
Molecular FormulaC41H86O14P4S4
Molecular Weight1055.29 g/mol
Exact Mass1054.39
IUPAC Nameethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate
SMILESCCOC(=O)CCSP(=O)(OC(C)C)OC(C)CSP(=O)(OC(C)CSP(=O)(OC(C)CC(C)C)OC(C)CC(C)C)OC(C)CSP(=O)(OC(C)CC(C)C)OC(C)CC(C)C
InChIInChI=1S/C41H86O14P4S4/c1-19-47-41(42)20-21-60-56(43,48-33(10)11)53-38(16)26-63-59(46,54-39(17)27-61-57(44,49-34(12)22-29(2)3)50-35(13)23-30(4)5)55-40(18)28-62-58(45,51-36(14)24-31(6)7)52-37(15)25-32(8)9/h29-40H,19-28H2,1-18H3
InChIKeyJJHZHUVOWFPBAS-UHFFFAOYSA-N
XLogP15.75
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.29
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate with MolForge

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Related Compounds

methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate;methyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphinothioyl]sulfanylpropanoate
CID 162102336
methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
CID 122658890
1-di(propan-2-yloxy)phosphorylsulfanylpropan-2-ol
CID 134469659
methyl 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate;methyl 3-[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphinothioyl]sulfanylpropanoate
CID 158588670
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
ethyl 2-[methylimino-di(propan-2-yloxy)-λ5-phosphanyl]acetate
CID 23268247
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
1-[1-[bis(2-methylpropoxy)phosphorylsulfanyl]propan-2-yloxy-[1-[2-methylbutoxy(2-methylpropoxy)phosphoryl]sulfanylpropan-2-yloxy]phosphoryl]sulfanylpropan-2-ol
CID 162483316
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate (CID 146388692) is ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate is CCOC(=O)CCSP(=O)(OC(C)C)OC(C)CSP(=O)(OC(C)CSP(=O)(OC(C)CC(C)C)OC(C)CC(C)C)OC(C)CSP(=O)(OC(C)CC(C)C)OC(C)CC(C)C.
What is the InChIKey of ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate?
The InChIKey is JJHZHUVOWFPBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86O14P4S4/c1-19-47-41(42)20-21-60-56(43,48-33(10)11)53-38(16)26-63-59(46,54-39(17)27-61-57(44,49-34(12)22-29(2)3)50-35(13)23-30(4)5)55-40(18)28-62-58(45,51-36(14)24-31(6)7)52-37(15)25-32(8)9/h29-40H,19-28H2,1-18H3.
What are the key properties of ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate?
ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate has a molecular weight of 1055.29 g/mol, XLogP of 15.75, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate is sourced from PubChem (CID 146388692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).