3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol

C27H56O12S6 — CID 130376509

IUPAC3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
SMILESCOCCOCC(CSCCOCC(CSCC(O)CO)SCC(O)CO)SCCOCC(CSCC(O)O)SCC(O)CO
InChIInChI=1S/C27H56O12S6/c1-36-2-3-37-11-24(43-7-5-39-13-26(19-42-20-27(34)35)45-16-23(33)10-30)17-40-6-4-38-12-25(44-15-22(32)9-29)18-41-14-21(31)8-28/h21-35H,2-20H2,1H3
InChIKeyNPQUKHJOYRCXOS-UHFFFAOYSA-N
MW765.13 g/mol
LogP-0.44
Rot. Bonds35

About 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol

3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol (PubChem CID 130376509) has the molecular formula C27H56O12S6 and a molecular weight of 765.13 g/mol. Its IUPAC name is 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
PubChem CID130376509
Molecular FormulaC27H56O12S6
Molecular Weight765.13 g/mol
Exact Mass764.21
IUPAC Name3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
SMILESCOCCOCC(CSCCOCC(CSCC(O)CO)SCC(O)CO)SCCOCC(CSCC(O)O)SCC(O)CO
InChIInChI=1S/C27H56O12S6/c1-36-2-3-37-11-24(43-7-5-39-13-26(19-42-20-27(34)35)45-16-23(33)10-30)17-40-6-4-38-12-25(44-15-22(32)9-29)18-41-14-21(31)8-28/h21-35H,2-20H2,1H3
InChIKeyNPQUKHJOYRCXOS-UHFFFAOYSA-N
XLogP-0.44
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.13
LogP ≤ 5-0.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol
CID 130376503
3-[2-(2-methoxyethoxy)ethylsulfanyl]propane-1,2-diol
CID 79682128
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1,2-diol
CID 88556608
3-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropan-1-ol
CID 66105162
1-methoxy-2-(2-methoxyethoxy)ethane;propane-1,2,3-triol
CID 162081767
methyl 3-[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]sulfanylpropanoate
CID 157247547
1-butoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 107264118
3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol
CID 130537045
1-methoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 63930065
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethane-1,1-diol
CID 87208063
3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid
CID 82775924
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]ethanol
CID 104565079

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol (CID 130376509) is 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol is COCCOCC(CSCCOCC(CSCC(O)CO)SCC(O)CO)SCCOCC(CSCC(O)O)SCC(O)CO.
What is the InChIKey of 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol?
The InChIKey is NPQUKHJOYRCXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O12S6/c1-36-2-3-37-11-24(43-7-5-39-13-26(19-42-20-27(34)35)45-16-23(33)10-30)17-40-6-4-38-12-25(44-15-22(32)9-29)18-41-14-21(31)8-28/h21-35H,2-20H2,1H3.
What are the key properties of 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol?
3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol has a molecular weight of 765.13 g/mol, XLogP of -0.44, 35 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 130376509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).