[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate

C24H36O2S6 — CID 148877462

IUPAC[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate
SMILESCCCC1SSSC(CCCCCCCc2cccc(OC(=O)CC)c2)C2CC1SSS2
InChIInChI=1S/C24H36O2S6/c1-3-11-20-22-17-23(30-32-29-22)21(28-31-27-20)15-9-7-5-6-8-12-18-13-10-14-19(16-18)26-24(25)4-2/h10,13-14,16,20-23H,3-9,11-12,15,17H2,1-2H3
InChIKeyPCJUGKBTTJYJDV-UHFFFAOYSA-N
MW548.95 g/mol
LogP9.64
Rot. Bonds12

About [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate

[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate (PubChem CID 148877462) has the molecular formula C24H36O2S6 and a molecular weight of 548.95 g/mol. Its IUPAC name is [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate
PubChem CID148877462
Molecular FormulaC24H36O2S6
Molecular Weight548.95 g/mol
Exact Mass548.10
IUPAC Name[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate
SMILESCCCC1SSSC(CCCCCCCc2cccc(OC(=O)CC)c2)C2CC1SSS2
InChIInChI=1S/C24H36O2S6/c1-3-11-20-22-17-23(30-32-29-22)21(28-31-27-20)15-9-7-5-6-8-12-18-13-10-14-19(16-18)26-24(25)4-2/h10,13-14,16,20-23H,3-9,11-12,15,17H2,1-2H3
InChIKeyPCJUGKBTTJYJDV-UHFFFAOYSA-N
XLogP9.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate
CID 170270984
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate
CID 162770706
[3-(aminomethyl)phenyl] propanoate
CID 174426533
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
(3-ethylphenyl) nonanoate
CID 91711448
(3-propylphenyl) acetate
CID 44589271
7-(3-propoxyphenyl)heptan-3-one
CID 157062342
2-tert-butyl-5-[7-[3-[[6-[[3-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]thiiran-2-yl]methyl]-3,5-dipropyl-1,4-dithian-2-yl]methyl]thiiran-2-yl]heptyl]phenol
CID 162770700
1-methoxy-3-nonadecylbenzene
CID 154507578

Frequently Asked Questions

What is the IUPAC name of [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate?
The IUPAC name of [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate (CID 148877462) is [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate.
What is the SMILES notation for [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate?
The canonical SMILES for [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate is CCCC1SSSC(CCCCCCCc2cccc(OC(=O)CC)c2)C2CC1SSS2.
What is the InChIKey of [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate?
The InChIKey is PCJUGKBTTJYJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2S6/c1-3-11-20-22-17-23(30-32-29-22)21(28-31-27-20)15-9-7-5-6-8-12-18-13-10-14-19(16-18)26-24(25)4-2/h10,13-14,16,20-23H,3-9,11-12,15,17H2,1-2H3.
What are the key properties of [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate?
[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate has a molecular weight of 548.95 g/mol, XLogP of 9.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate is sourced from PubChem (CID 148877462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).