5-[[(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]pentyl N,N-diethylcarbamate

C25H43NO6S — CID 71737047

IUPAC5-[[(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]pentyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCCCCCS[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C25H43NO6S/c1-6-26(7-2)23(27)28-15-9-8-10-16-33-21-18(4)20-12-11-17(3)19-13-14-24(5)30-22(29-21)25(19,20)32-31-24/h17-22H,6-16H2,1-5H3/t17-,18-,19+,20+,21+,22-,24-,25-/m1/s1
InChIKeyKOPNKQKJDWMEBP-BYQGFNPQSA-N
MW485.69 g/mol
LogP5.58
Rot. Bonds9

About 5-[[(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]pentyl N,N-diethylcarbamate

5-[[(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]pentyl N,N-diethylcarbamate (PubChem CID 71737047) has the molecular formula C25H43NO6S and a molecular weight of 485.69 g/mol. Its IUPAC name is 5-[[(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]pentyl N,N-diethylcarbamate.

Molecular Properties

Compound Name5-[[(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]pentyl N,N-diethylcarbamate
PubChem CID71737047
Molecular FormulaC25H43NO6S
Molecular Weight485.69 g/mol
Exact Mass485.28
IUPAC Name5-[[(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]pentyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCCCCCS[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C25H43NO6S/c1-6-26(7-2)23(27)28-15-9-8-10-16-33-21-18(4)20-12-11-17(3)19-13-14-24(5)30-22(29-21)25(19,20)32-31-24/h17-22H,6-16H2,1-5H3/t17-,18-,19+,20+,21+,22-,24-,25-/m1/s1
InChIKeyKOPNKQKJDWMEBP-BYQGFNPQSA-N
XLogP5.58
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.58
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 5-[[(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]pentyl N,N-diethylcarbamate with MolForge

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Related Compounds

2-[[(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]ethyl N,N-di(propan-2-yl)carbamate
CID 140665298
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]sulfanyl]ethyl N,N-di(propan-2-yl)carbamate
CID 71737051
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]propyl tert-butylsulfanylformate
CID 66545957
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
dodecyl 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]acetate
CID 11248943
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-[[(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
1-[(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]tetradecan-2-one
CID 11442990
N-(4-fluorophenyl)-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]propanamide
CID 71737204
1-[(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]-2-[(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 175748609
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830

Frequently Asked Questions

What is the IUPAC name of 5-[[(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]pentyl N,N-diethylcarbamate?
The IUPAC name of 5-[[(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]pentyl N,N-diethylcarbamate (CID 71737047) is 5-[[(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]pentyl N,N-diethylcarbamate.
What is the SMILES notation for 5-[[(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]pentyl N,N-diethylcarbamate?
The canonical SMILES for 5-[[(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]pentyl N,N-diethylcarbamate is CCN(CC)C(=O)OCCCCCS[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of 5-[[(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]pentyl N,N-diethylcarbamate?
The InChIKey is KOPNKQKJDWMEBP-BYQGFNPQSA-N. The full InChI is InChI=1S/C25H43NO6S/c1-6-26(7-2)23(27)28-15-9-8-10-16-33-21-18(4)20-12-11-17(3)19-13-14-24(5)30-22(29-21)25(19,20)32-31-24/h17-22H,6-16H2,1-5H3/t17-,18-,19+,20+,21+,22-,24-,25-/m1/s1.
What are the key properties of 5-[[(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]pentyl N,N-diethylcarbamate?
5-[[(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]pentyl N,N-diethylcarbamate has a molecular weight of 485.69 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(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]pentyl N,N-diethylcarbamate is sourced from PubChem (CID 71737047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).