hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate

C102H188O21S8 — CID 159400949

IUPAChexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate
SMILESC=CCC(CCCO)C(=O)OCCCCC(=O)OCCCC(CC=C)C(=O)OC(C)C.CC(C)OC(=O)C(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)CCCSCCCCCCSCCCC(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)C(=O)OC(C)C.SCCCCCCS
InChIInChI=1S/C72H134O14S6.C24H40O7.C6H14S2/c1-59(2)85-71(79)65(35-27-47-81-67(75)41-15-17-45-83-69(77)63(33-25-43-73)37-29-53-87-51-21-11-13-23-57-91-61(5)6)39-31-55-89-49-19-9-10-20-50-90-56-32-40-66(72(80)86-60(3)4)36-28-48-82-68(76)42-16-18-46-84-70(78)64(34-26-44-74)38-30-54-88-52-22-12-14-24-58-92-62(7)8;1-5-11-20(13-9-16-25)23(27)30-17-8-7-15-22(26)29-18-10-14-21(12-6-2)24(28)31-19(3)4;7-5-3-1-2-4-6-8/h59-66,73-74H,9-58H2,1-8H3;5-6,19-21,25H,1-2,7-18H2,3-4H3;7-8H,1-6H2
InChIKeyLNIHJCBUYANCRU-UHFFFAOYSA-N
MW2007.14 g/mol
LogP24.53
Rot. Bonds93

About hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate

hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate (PubChem CID 159400949) has the molecular formula C102H188O21S8 and a molecular weight of 2007.14 g/mol. Its IUPAC name is hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate.

Molecular Properties

Compound Namehexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate
PubChem CID159400949
Molecular FormulaC102H188O21S8
Molecular Weight2007.14 g/mol
Exact Mass2005.14
IUPAC Namehexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate
SMILESC=CCC(CCCO)C(=O)OCCCCC(=O)OCCCC(CC=C)C(=O)OC(C)C.CC(C)OC(=O)C(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)CCCSCCCCCCSCCCC(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)C(=O)OC(C)C.SCCCCCCS
InChIInChI=1S/C72H134O14S6.C24H40O7.C6H14S2/c1-59(2)85-71(79)65(35-27-47-81-67(75)41-15-17-45-83-69(77)63(33-25-43-73)37-29-53-87-51-21-11-13-23-57-91-61(5)6)39-31-55-89-49-19-9-10-20-50-90-56-32-40-66(72(80)86-60(3)4)36-28-48-82-68(76)42-16-18-46-84-70(78)64(34-26-44-74)38-30-54-88-52-22-12-14-24-58-92-62(7)8;1-5-11-20(13-9-16-25)23(27)30-17-8-7-15-22(26)29-18-10-14-21(12-6-2)24(28)31-19(3)4;7-5-3-1-2-4-6-8/h59-66,73-74H,9-58H2,1-8H3;5-6,19-21,25H,1-2,7-18H2,3-4H3;7-8H,1-6H2
InChIKeyLNIHJCBUYANCRU-UHFFFAOYSA-N
XLogP24.53
TPSA297.39 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds93
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002007.14
LogP ≤ 524.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
dodecyl 12-sulfanyldodecanoate
CID 91112425
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
8-sulfanyloctyl heptanoate
CID 19068332
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
CID 171073868
[4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 162464066
dibutyl 2-octyldecanedioate
CID 126512555
diheptyl 2-octylhexanedioate
CID 138677081

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate?
The IUPAC name of hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate (CID 159400949) is hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate.
What is the SMILES notation for hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate?
The canonical SMILES for hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate is C=CCC(CCCO)C(=O)OCCCCC(=O)OCCCC(CC=C)C(=O)OC(C)C.CC(C)OC(=O)C(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)CCCSCCCCCCSCCCC(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)C(=O)OC(C)C.SCCCCCCS.
What is the InChIKey of hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate?
The InChIKey is LNIHJCBUYANCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H134O14S6.C24H40O7.C6H14S2/c1-59(2)85-71(79)65(35-27-47-81-67(75)41-15-17-45-83-69(77)63(33-25-43-73)37-29-53-87-51-21-11-13-23-57-91-61(5)6)39-31-55-89-49-19-9-10-20-50-90-56-32-40-66(72(80)86-60(3)4)36-28-48-82-68(76)42-16-18-46-84-70(78)64(34-26-44-74)38-30-54-88-52-22-12-14-24-58-92-62(7)8;1-5-11-20(13-9-16-25)23(27)30-17-8-7-15-22(26)29-18-10-14-21(12-6-2)24(28)31-19(3)4;7-5-3-1-2-4-6-8/h59-66,73-74H,9-58H2,1-8H3;5-6,19-21,25H,1-2,7-18H2,3-4H3;7-8H,1-6H2.
What are the key properties of hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate?
hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate has a molecular weight of 2007.14 g/mol, XLogP of 24.53, 93 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate is sourced from PubChem (CID 159400949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).