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

C29H48OS2 — CID 144503797

IUPAC8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)OC2=C(SCC2)c2sccc21
InChIInChI=1S/C29H48OS2/c1-21(2)9-7-11-23(5)13-17-29(18-14-24(6)12-8-10-22(3)4)25-15-19-31-27(25)28-26(30-29)16-20-32-28/h15,19,21-24H,7-14,16-18,20H2,1-6H3
InChIKeyAYTWHLRZYLPBQH-UHFFFAOYSA-N
MW476.84 g/mol
LogP10.26
Rot. Bonds14

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

8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene (PubChem CID 144503797) has the molecular formula C29H48OS2 and a molecular weight of 476.84 g/mol. Its IUPAC name is 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene.

Molecular Properties

Compound Name8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene
PubChem CID144503797
Molecular FormulaC29H48OS2
Molecular Weight476.84 g/mol
Exact Mass476.31
IUPAC Name8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)OC2=C(SCC2)c2sccc21
InChIInChI=1S/C29H48OS2/c1-21(2)9-7-11-23(5)13-17-29(18-14-24(6)12-8-10-22(3)4)25-15-19-31-27(25)28-26(30-29)16-20-32-28/h15,19,21-24H,7-14,16-18,20H2,1-6H3
InChIKeyAYTWHLRZYLPBQH-UHFFFAOYSA-N
XLogP10.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.84
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene?
The IUPAC name of 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene (CID 144503797) is 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene.
What is the SMILES notation for 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene?
The canonical SMILES for 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene is CC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)OC2=C(SCC2)c2sccc21.
What is the InChIKey of 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene?
The InChIKey is AYTWHLRZYLPBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48OS2/c1-21(2)9-7-11-23(5)13-17-29(18-14-24(6)12-8-10-22(3)4)25-15-19-31-27(25)28-26(30-29)16-20-32-28/h15,19,21-24H,7-14,16-18,20H2,1-6H3.
What are the key properties of 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene?
8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene has a molecular weight of 476.84 g/mol, XLogP of 10.26, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-triene is sourced from PubChem (CID 144503797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).