trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone

C24H42N2O8 — CID 24850248

IUPACtrans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILESCCCCCCC1CC(=O)N[C@@H](CO)C(=O)OC(CCCCCC)CC(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C24H42N2O8/c1-3-5-7-9-11-17-13-21(29)25-20(16-28)24(32)34-18(12-10-8-6-4-2)14-22(30)26-19(15-27)23(31)33-17/h17-20,27-28H,3-16H2,1-2H3,(H,25,29)(H,26,30)/t17?,18?,19-,20-/m0/s1
InChIKeyWSMFKETWQNCLPY-GUMHCPJTSA-N
MW486.61 g/mol
LogP1.50
Rot. Bonds12

About trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone

trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone (PubChem CID 24850248) has the molecular formula C24H42N2O8 and a molecular weight of 486.61 g/mol. Its IUPAC name is trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone.

Molecular Properties

Compound Nametrans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
PubChem CID24850248
Molecular FormulaC24H42N2O8
Molecular Weight486.61 g/mol
Exact Mass486.29
IUPAC Nametrans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILESCCCCCCC1CC(=O)N[C@@H](CO)C(=O)OC(CCCCCC)CC(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C24H42N2O8/c1-3-5-7-9-11-17-13-21(29)25-20(16-28)24(32)34-18(12-10-8-6-4-2)14-22(30)26-19(15-27)23(31)33-17/h17-20,27-28H,3-16H2,1-2H3,(H,25,29)(H,26,30)/t17?,18?,19-,20-/m0/s1
InChIKeyWSMFKETWQNCLPY-GUMHCPJTSA-N
XLogP1.50
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The IUPAC name of trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone (CID 24850248) is trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone.
What is the SMILES notation for trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The canonical SMILES for trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone is CCCCCCC1CC(=O)N[C@@H](CO)C(=O)OC(CCCCCC)CC(=O)N[C@@H](CO)C(=O)O1.
What is the InChIKey of trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
The InChIKey is WSMFKETWQNCLPY-GUMHCPJTSA-N. The full InChI is InChI=1S/C24H42N2O8/c1-3-5-7-9-11-17-13-21(29)25-20(16-28)24(32)34-18(12-10-8-6-4-2)14-22(30)26-19(15-27)23(31)33-17/h17-20,27-28H,3-16H2,1-2H3,(H,25,29)(H,26,30)/t17?,18?,19-,20-/m0/s1.
What are the key properties of trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone?
trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone has a molecular weight of 486.61 g/mol, XLogP of 1.50, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone is sourced from PubChem (CID 24850248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).