[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate

C53H86O4S3 — CID 170270984

IUPAC[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cccc(CCCCCCCC2SSC(CCCCCCCc3cccc(OC(=O)CC)c3)C(CCCCCC)SC2CCCCCC)c1
InChIInChI=1S/C53H86O4S3/c1-5-9-12-17-28-41-53(55)57-47-36-30-34-45(43-47)32-23-19-16-21-27-40-51-49(38-25-14-11-7-3)58-48(37-24-13-10-6-2)50(59-60-51)39-26-20-15-18-22-31-44-33-29-35-46(42-44)56-52(54)8-4/h29-30,33-36,42-43,48-51H,5-28,31-32,37-41H2,1-4H3
InChIKeyHNSGMFSWCGOZAO-UHFFFAOYSA-N
MW883.47 g/mol
LogP17.28
Rot. Bonds35

About [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate

[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate (PubChem CID 170270984) has the molecular formula C53H86O4S3 and a molecular weight of 883.47 g/mol. Its IUPAC name is [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate.

Molecular Properties

Compound Name[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate
PubChem CID170270984
Molecular FormulaC53H86O4S3
Molecular Weight883.47 g/mol
Exact Mass882.57
IUPAC Name[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cccc(CCCCCCCC2SSC(CCCCCCCc3cccc(OC(=O)CC)c3)C(CCCCCC)SC2CCCCCC)c1
InChIInChI=1S/C53H86O4S3/c1-5-9-12-17-28-41-53(55)57-47-36-30-34-45(43-47)32-23-19-16-21-27-40-51-49(38-25-14-11-7-3)58-48(37-24-13-10-6-2)50(59-60-51)39-26-20-15-18-22-31-44-33-29-35-46(42-44)56-52(54)8-4/h29-30,33-36,42-43,48-51H,5-28,31-32,37-41H2,1-4H3
InChIKeyHNSGMFSWCGOZAO-UHFFFAOYSA-N
XLogP17.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.47
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-pentylphenyl) octanoate;hydrobromide
CID 174977807
[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate
CID 148877462
(3-ethylphenyl) nonanoate
CID 91711448
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate
CID 162770706
(4-hexadecylphenyl) dodecanoate
CID 70230954
methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
phenyl dopentacontanoate
CID 139682818

Frequently Asked Questions

What is the IUPAC name of [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate?
The IUPAC name of [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate (CID 170270984) is [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate.
What is the SMILES notation for [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate?
The canonical SMILES for [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate is CCCCCCCC(=O)Oc1cccc(CCCCCCCC2SSC(CCCCCCCc3cccc(OC(=O)CC)c3)C(CCCCCC)SC2CCCCCC)c1.
What is the InChIKey of [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate?
The InChIKey is HNSGMFSWCGOZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H86O4S3/c1-5-9-12-17-28-41-53(55)57-47-36-30-34-45(43-47)32-23-19-16-21-27-40-51-49(38-25-14-11-7-3)58-48(37-24-13-10-6-2)50(59-60-51)39-26-20-15-18-22-31-44-33-29-35-46(42-44)56-52(54)8-4/h29-30,33-36,42-43,48-51H,5-28,31-32,37-41H2,1-4H3.
What are the key properties of [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate?
[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate has a molecular weight of 883.47 g/mol, XLogP of 17.28, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate is sourced from PubChem (CID 170270984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).