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

C24H41NO6S — CID 71737051

IUPAC2-[[(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
SMILESCC(C)N(C(=O)OCCS[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(C)C
InChIInChI=1S/C24H41NO6S/c1-14(2)25(15(3)4)22(26)27-12-13-32-20-17(6)19-9-8-16(5)18-10-11-23(7)29-21(28-20)24(18,19)31-30-23/h14-21H,8-13H2,1-7H3/t16-,17-,18+,19+,20+,21-,23-,24-/m1/s1
InChIKeyJQFUCBDZXHVWIM-GUIPVNPYSA-N
MW471.66 g/mol
LogP5.18
Rot. Bonds6

About 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

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 (PubChem CID 71737051) has the molecular formula C24H41NO6S and a molecular weight of 471.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID71737051
Molecular FormulaC24H41NO6S
Molecular Weight471.66 g/mol
Exact Mass471.27
IUPAC Name2-[[(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
SMILESCC(C)N(C(=O)OCCS[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(C)C
InChIInChI=1S/C24H41NO6S/c1-14(2)25(15(3)4)22(26)27-12-13-32-20-17(6)19-9-8-16(5)18-10-11-23(7)29-21(28-20)24(18,19)31-30-23/h14-21H,8-13H2,1-7H3/t16-,17-,18+,19+,20+,21-,23-,24-/m1/s1
InChIKeyJQFUCBDZXHVWIM-GUIPVNPYSA-N
XLogP5.18
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 55.18
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 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 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
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
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
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
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
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
(2R)-2-methyl-3-[[(1R,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]propanoic acid
CID 14563722
(2S)-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]propan-2-ol
CID 10830002
3-[(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]-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]methyl]propanoic acid
CID 90667937
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
2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate
CID 58607892
1-[[(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(1S,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
CID 171345150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C(=O)OCCS[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(C)C.
What is the InChIKey of 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?
The InChIKey is JQFUCBDZXHVWIM-GUIPVNPYSA-N. The full InChI is InChI=1S/C24H41NO6S/c1-14(2)25(15(3)4)22(26)27-12-13-32-20-17(6)19-9-8-16(5)18-10-11-23(7)29-21(28-20)24(18,19)31-30-23/h14-21H,8-13H2,1-7H3/t16-,17-,18+,19+,20+,21-,23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.66 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71737051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).