3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate

C25H33FO6S — CID 140665297

IUPAC3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate
SMILESC[C@H]1[C@H](SCCCOC(=O)c2cccc(F)c2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H33FO6S/c1-15-8-9-20-16(2)22(29-23-25(20)19(15)10-11-24(3,30-23)31-32-25)33-13-5-12-28-21(27)17-6-4-7-18(26)14-17/h4,6-7,14-16,19-20,22-23H,5,8-13H2,1-3H3/t15-,16-,19+,20+,22+,23-,24?,25-/m1/s1
InChIKeyGZNTZHMMWREXLF-ATOYLJIMSA-N
MW480.60 g/mol
LogP5.31
Rot. Bonds6

About 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate

3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate (PubChem CID 140665297) has the molecular formula C25H33FO6S and a molecular weight of 480.60 g/mol. Its IUPAC name is 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate.

Molecular Properties

Compound Name3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate
PubChem CID140665297
Molecular FormulaC25H33FO6S
Molecular Weight480.60 g/mol
Exact Mass480.20
IUPAC Name3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate
SMILESC[C@H]1[C@H](SCCCOC(=O)c2cccc(F)c2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H33FO6S/c1-15-8-9-20-16(2)22(29-23-25(20)19(15)10-11-24(3,30-23)31-32-25)33-13-5-12-28-21(27)17-6-4-7-18(26)14-17/h4,6-7,14-16,19-20,22-23H,5,8-13H2,1-3H3/t15-,16-,19+,20+,22+,23-,24?,25-/m1/s1
InChIKeyGZNTZHMMWREXLF-ATOYLJIMSA-N
XLogP5.31
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate with MolForge

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Related Compounds

methyl 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propanoate
CID 71737207
1-phenyl-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone
CID 11079571
6-[3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propoxymethyl]tetrazolo[1,5-a]pyridine
CID 71500370
[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate
CID 90309853
S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate
CID 10321885
3-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[4-[2-[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]phenyl]propan-1-one
CID 171342655
[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
CID 10949484
(4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone
CID 171358817
2-[2,6-difluoro-4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]acetic acid
CID 176696890
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-phenylbutanoate
CID 171352261
(1R,4S,5S,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11427917
ethyl (3S)-3-phenyl-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoate
CID 177404686

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate?
The IUPAC name of 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate (CID 140665297) is 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate.
What is the SMILES notation for 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate?
The canonical SMILES for 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate is C[C@H]1[C@H](SCCCOC(=O)c2cccc(F)c2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate?
The InChIKey is GZNTZHMMWREXLF-ATOYLJIMSA-N. The full InChI is InChI=1S/C25H33FO6S/c1-15-8-9-20-16(2)22(29-23-25(20)19(15)10-11-24(3,30-23)31-32-25)33-13-5-12-28-21(27)17-6-4-7-18(26)14-17/h4,6-7,14-16,19-20,22-23H,5,8-13H2,1-3H3/t15-,16-,19+,20+,22+,23-,24?,25-/m1/s1.
What are the key properties of 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate?
3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate has a molecular weight of 480.60 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl 3-fluorobenzoate is sourced from PubChem (CID 140665297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).