6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene

C38H44O2S2 — CID 58410979

IUPAC6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
SMILESCCCCCCCCSc1cc2cc3c(ccc4c5cc6cc(SCCCCCCCC)oc6cc5ccc34)cc2o1
InChIInChI=1S/C38H44O2S2/c1-3-5-7-9-11-13-19-41-37-25-29-21-33-27(23-35(29)39-37)15-17-32-31(33)18-16-28-24-36-30(22-34(28)32)26-38(40-36)42-20-14-12-10-8-6-4-2/h15-18,21-26H,3-14,19-20H2,1-2H3
InChIKeyDFDSCSSNKUJCBQ-UHFFFAOYSA-N
MW596.90 g/mol
LogP13.54
Rot. Bonds16

About 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene

6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene (PubChem CID 58410979) has the molecular formula C38H44O2S2 and a molecular weight of 596.90 g/mol. Its IUPAC name is 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene.

Molecular Properties

Compound Name6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
PubChem CID58410979
Molecular FormulaC38H44O2S2
Molecular Weight596.90 g/mol
Exact Mass596.28
IUPAC Name6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
SMILESCCCCCCCCSc1cc2cc3c(ccc4c5cc6cc(SCCCCCCCC)oc6cc5ccc34)cc2o1
InChIInChI=1S/C38H44O2S2/c1-3-5-7-9-11-13-19-41-37-25-29-21-33-27(23-35(29)39-37)15-17-32-31(33)18-16-28-24-36-30(22-34(28)32)26-38(40-36)42-20-14-12-10-8-6-4-2/h15-18,21-26H,3-14,19-20H2,1-2H3
InChIKeyDFDSCSSNKUJCBQ-UHFFFAOYSA-N
XLogP13.54
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?
The IUPAC name of 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene (CID 58410979) is 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene.
What is the SMILES notation for 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?
The canonical SMILES for 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene is CCCCCCCCSc1cc2cc3c(ccc4c5cc6cc(SCCCCCCCC)oc6cc5ccc34)cc2o1.
What is the InChIKey of 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?
The InChIKey is DFDSCSSNKUJCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O2S2/c1-3-5-7-9-11-13-19-41-37-25-29-21-33-27(23-35(29)39-37)15-17-32-31(33)18-16-28-24-36-30(22-34(28)32)26-38(40-36)42-20-14-12-10-8-6-4-2/h15-18,21-26H,3-14,19-20H2,1-2H3.
What are the key properties of 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?
6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene has a molecular weight of 596.90 g/mol, XLogP of 13.54, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene is sourced from PubChem (CID 58410979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).