(3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone

C22H38N2O6 — CID 171345048

IUPAC(3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone
SMILESCCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C22H38N2O6/c1-7-9-11-13-17-19(25)23(5)16(4)22(28)30-18(14-12-10-8-2)20(26)24(6)15(3)21(27)29-17/h15-18H,7-14H2,1-6H3/t15-,16-,17+,18+/m1/s1
InChIKeyFVEGGDWLWLILJZ-BDXSIMOUSA-N
MW426.55 g/mol
LogP2.68
Rot. Bonds8

About (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone

(3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone (PubChem CID 171345048) has the molecular formula C22H38N2O6 and a molecular weight of 426.55 g/mol. Its IUPAC name is (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone
PubChem CID171345048
Molecular FormulaC22H38N2O6
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Name(3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone
SMILESCCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C22H38N2O6/c1-7-9-11-13-17-19(25)23(5)16(4)22(28)30-18(14-12-10-8-2)20(26)24(6)15(3)21(27)29-17/h15-18H,7-14H2,1-6H3/t15-,16-,17+,18+/m1/s1
InChIKeyFVEGGDWLWLILJZ-BDXSIMOUSA-N
XLogP2.68
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone (CID 171345048) is (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone is CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone?
The InChIKey is FVEGGDWLWLILJZ-BDXSIMOUSA-N. The full InChI is InChI=1S/C22H38N2O6/c1-7-9-11-13-17-19(25)23(5)16(4)22(28)30-18(14-12-10-8-2)20(26)24(6)15(3)21(27)29-17/h15-18H,7-14H2,1-6H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone?
(3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone has a molecular weight of 426.55 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 171345048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).