2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane

C46H74O7S4 — CID 23047219

IUPAC2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane
SMILESCOCOc1c(SC)cc(CCCCCCCCC2(OC3(CCCCCCCCc4cc(SC)c(OCOC)c(SC)c4)CCCCO3)CCCCO2)cc1SC
InChIInChI=1S/C46H74O7S4/c1-47-35-49-43-39(54-3)31-37(32-40(43)55-4)23-15-11-7-9-13-17-25-45(27-19-21-29-51-45)53-46(28-20-22-30-52-46)26-18-14-10-8-12-16-24-38-33-41(56-5)44(50-36-48-2)42(34-38)57-6/h31-34H,7-30,35-36H2,1-6H3
InChIKeyGWFWTMWKMQRCOE-UHFFFAOYSA-N
MW867.36 g/mol
LogP13.60
Rot. Bonds30

About 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane

2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane (PubChem CID 23047219) has the molecular formula C46H74O7S4 and a molecular weight of 867.36 g/mol. Its IUPAC name is 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane
PubChem CID23047219
Molecular FormulaC46H74O7S4
Molecular Weight867.36 g/mol
Exact Mass866.43
IUPAC Name2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane
SMILESCOCOc1c(SC)cc(CCCCCCCCC2(OC3(CCCCCCCCc4cc(SC)c(OCOC)c(SC)c4)CCCCO3)CCCCO2)cc1SC
InChIInChI=1S/C46H74O7S4/c1-47-35-49-43-39(54-3)31-37(32-40(43)55-4)23-15-11-7-9-13-17-25-45(27-19-21-29-51-45)53-46(28-20-22-30-52-46)26-18-14-10-8-12-16-24-38-33-41(56-5)44(50-36-48-2)42(34-38)57-6/h31-34H,7-30,35-36H2,1-6H3
InChIKeyGWFWTMWKMQRCOE-UHFFFAOYSA-N
XLogP13.60
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.36
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane?
The IUPAC name of 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane (CID 23047219) is 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane.
What is the SMILES notation for 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane?
The canonical SMILES for 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane is COCOc1c(SC)cc(CCCCCCCCC2(OC3(CCCCCCCCc4cc(SC)c(OCOC)c(SC)c4)CCCCO3)CCCCO2)cc1SC.
What is the InChIKey of 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane?
The InChIKey is GWFWTMWKMQRCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O7S4/c1-47-35-49-43-39(54-3)31-37(32-40(43)55-4)23-15-11-7-9-13-17-25-45(27-19-21-29-51-45)53-46(28-20-22-30-52-46)26-18-14-10-8-12-16-24-38-33-41(56-5)44(50-36-48-2)42(34-38)57-6/h31-34H,7-30,35-36H2,1-6H3.
What are the key properties of 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane?
2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane has a molecular weight of 867.36 g/mol, XLogP of 13.60, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane is sourced from PubChem (CID 23047219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).