trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

C23H33NO7 — CID 177469599

IUPACtrans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
SMILESCOCOC1CC(=O)OC[C@H](C)C(=O)OC(C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H33NO7/c1-15(2)21-22(26)24(4)18(11-17-9-7-6-8-10-17)19(30-14-28-5)12-20(25)29-13-16(3)23(27)31-21/h6-10,15-16,18-19,21H,11-14H2,1-5H3/t16-,18-,19?,21?/m0/s1
InChIKeyABJHZTBPBIEJNR-SAIHOINMSA-N
MW435.52 g/mol
LogP2.20
Rot. Bonds6

About trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (PubChem CID 177469599) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.

Molecular Properties

Compound Nametrans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
PubChem CID177469599
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Nametrans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
SMILESCOCOC1CC(=O)OC[C@H](C)C(=O)OC(C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H33NO7/c1-15(2)21-22(26)24(4)18(11-17-9-7-6-8-10-17)19(30-14-28-5)12-20(25)29-13-16(3)23(27)31-21/h6-10,15-16,18-19,21H,11-14H2,1-5H3/t16-,18-,19?,21?/m0/s1
InChIKeyABJHZTBPBIEJNR-SAIHOINMSA-N
XLogP2.20
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The IUPAC name of trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (CID 177469599) is trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.
What is the SMILES notation for trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The canonical SMILES for trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is COCOC1CC(=O)OC[C@H](C)C(=O)OC(C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1.
What is the InChIKey of trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The InChIKey is ABJHZTBPBIEJNR-SAIHOINMSA-N. The full InChI is InChI=1S/C23H33NO7/c1-15(2)21-22(26)24(4)18(11-17-9-7-6-8-10-17)19(30-14-28-5)12-20(25)29-13-16(3)23(27)31-21/h6-10,15-16,18-19,21H,11-14H2,1-5H3/t16-,18-,19?,21?/m0/s1.
What are the key properties of trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione has a molecular weight of 435.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5S,11S)-5-benzyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is sourced from PubChem (CID 177469599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).