8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

C47H82OS2 — CID 118564047

IUPAC8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCCCCCCCCCC(CCCCCCC)CCC1(CCC(CCCCCCC)CCCCCCCCC)Oc2ccsc2-c2sccc21
InChIInChI=1S/C47H82OS2/c1-5-9-13-17-19-23-27-31-41(29-25-21-15-11-7-3)33-37-47(43-35-39-49-45(43)46-44(48-47)36-40-50-46)38-34-42(30-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h35-36,39-42H,5-34,37-38H2,1-4H3
InChIKeyLGGVXNUOEDAVFV-UHFFFAOYSA-N
MW727.31 g/mol
LogP17.86
Rot. Bonds34

About 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (PubChem CID 118564047) has the molecular formula C47H82OS2 and a molecular weight of 727.31 g/mol. Its IUPAC name is 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

Molecular Properties

Compound Name8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
PubChem CID118564047
Molecular FormulaC47H82OS2
Molecular Weight727.31 g/mol
Exact Mass726.58
IUPAC Name8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCCCCCCCCCC(CCCCCCC)CCC1(CCC(CCCCCCC)CCCCCCCCC)Oc2ccsc2-c2sccc21
InChIInChI=1S/C47H82OS2/c1-5-9-13-17-19-23-27-31-41(29-25-21-15-11-7-3)33-37-47(43-35-39-49-45(43)46-44(48-47)36-40-50-46)38-34-42(30-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h35-36,39-42H,5-34,37-38H2,1-4H3
InChIKeyLGGVXNUOEDAVFV-UHFFFAOYSA-N
XLogP17.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.31
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene with MolForge

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Related Compounds

4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 171424710
2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole
CID 152521772
(4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 158248874
2-(2-butyloctyl)thiophene
CID 66609412
4,4-dihexylindeno[1,2-b]thiophene
CID 58202963
2-bromo-3-(2-octyldodecyl)thiophene
CID 67031724
2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478

Frequently Asked Questions

What is the IUPAC name of 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The IUPAC name of 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (CID 118564047) is 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.
What is the SMILES notation for 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The canonical SMILES for 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is CCCCCCCCCC(CCCCCCC)CCC1(CCC(CCCCCCC)CCCCCCCCC)Oc2ccsc2-c2sccc21.
What is the InChIKey of 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The InChIKey is LGGVXNUOEDAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H82OS2/c1-5-9-13-17-19-23-27-31-41(29-25-21-15-11-7-3)33-37-47(43-35-39-49-45(43)46-44(48-47)36-40-50-46)38-34-42(30-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h35-36,39-42H,5-34,37-38H2,1-4H3.
What are the key properties of 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene has a molecular weight of 727.31 g/mol, XLogP of 17.86, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is sourced from PubChem (CID 118564047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).