O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate

C49H92O6S2 — CID 19990037

IUPACO-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate
SMILESCCCCCCCCCCCCCCCCC(=S)OCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(=S)CCCCCCCCCCCCCCCC)OC2
InChIInChI=1S/C49H92O6S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(56)50-37-47(3,4)45-52-39-49(40-53-45)41-54-46(55-42-49)48(5,6)38-51-44(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46H,7-42H2,1-6H3
InChIKeyXGQXZLFTEQCAAI-UHFFFAOYSA-N
MW841.40 g/mol
LogP15.20
Rot. Bonds36

About O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate

O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate (PubChem CID 19990037) has the molecular formula C49H92O6S2 and a molecular weight of 841.40 g/mol. Its IUPAC name is O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate.

Molecular Properties

Compound NameO-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate
PubChem CID19990037
Molecular FormulaC49H92O6S2
Molecular Weight841.40 g/mol
Exact Mass840.63
IUPAC NameO-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate
SMILESCCCCCCCCCCCCCCCCC(=S)OCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(=S)CCCCCCCCCCCCCCCC)OC2
InChIInChI=1S/C49H92O6S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(56)50-37-47(3,4)45-52-39-49(40-53-45)41-54-46(55-42-49)48(5,6)38-51-44(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46H,7-42H2,1-6H3
InChIKeyXGQXZLFTEQCAAI-UHFFFAOYSA-N
XLogP15.20
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.40
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate with MolForge

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Related Compounds

O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
CID 88760902
O-ethyl nonanethioate
CID 54419775
O-dodecyl heptanethioate
CID 140990759
O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate
CID 175985515
O-propyl hexanethioate
CID 139806160
O-heptadecyl pentanethioate
CID 139806129
methyl 2-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropanoate
CID 23135736
O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
CID 11766104
docosanoic acid;2-methyloxirane
CID 159912767
O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate
CID 20566823
(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate
CID 20612928

Frequently Asked Questions

What is the IUPAC name of O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate?
The IUPAC name of O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate (CID 19990037) is O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate.
What is the SMILES notation for O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate?
The canonical SMILES for O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate is CCCCCCCCCCCCCCCCC(=S)OCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(=S)CCCCCCCCCCCCCCCC)OC2.
What is the InChIKey of O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate?
The InChIKey is XGQXZLFTEQCAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92O6S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(56)50-37-47(3,4)45-52-39-49(40-53-45)41-54-46(55-42-49)48(5,6)38-51-44(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46H,7-42H2,1-6H3.
What are the key properties of O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate?
O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate has a molecular weight of 841.40 g/mol, XLogP of 15.20, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate is sourced from PubChem (CID 19990037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).