(6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane

C21H32F3NO12 — CID 161296801

IUPAC(6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
SMILESCOC(C)(OC)OC.COC1(C)OC2C3O[C@@H](C4C(=O)N(CCCO)C(=O)C34)[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO7.C5H12O3.C2HF3O2/c1-14(19-2)21-10-8-6-7(9(20-8)11(10)22-14)13(18)15(12(6)17)4-3-5-16;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h6-11,16H,3-5H2,1-2H3;1-4H3;(H,6,7)/t6?,7?,8-,9?,10+,11?,14?;;/m0../s1
InChIKeyCDLLDCVAHWJPDP-DMRKJARCSA-N
MW547.48 g/mol
LogP0.09
Rot. Bonds7

About (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane

(6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane (PubChem CID 161296801) has the molecular formula C21H32F3NO12 and a molecular weight of 547.48 g/mol. Its IUPAC name is (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane.

Molecular Properties

Compound Name(6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
PubChem CID161296801
Molecular FormulaC21H32F3NO12
Molecular Weight547.48 g/mol
Exact Mass547.19
IUPAC Name(6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
SMILESCOC(C)(OC)OC.COC1(C)OC2C3O[C@@H](C4C(=O)N(CCCO)C(=O)C34)[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO7.C5H12O3.C2HF3O2/c1-14(19-2)21-10-8-6-7(9(20-8)11(10)22-14)13(18)15(12(6)17)4-3-5-16;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h6-11,16H,3-5H2,1-2H3;1-4H3;(H,6,7)/t6?,7?,8-,9?,10+,11?,14?;;/m0../s1
InChIKeyCDLLDCVAHWJPDP-DMRKJARCSA-N
XLogP0.09
TPSA159.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The IUPAC name of (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane (CID 161296801) is (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane.
What is the SMILES notation for (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The canonical SMILES for (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane is COC(C)(OC)OC.COC1(C)OC2C3O[C@@H](C4C(=O)N(CCCO)C(=O)C34)[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The InChIKey is CDLLDCVAHWJPDP-DMRKJARCSA-N. The full InChI is InChI=1S/C14H19NO7.C5H12O3.C2HF3O2/c1-14(19-2)21-10-8-6-7(9(20-8)11(10)22-14)13(18)15(12(6)17)4-3-5-16;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h6-11,16H,3-5H2,1-2H3;1-4H3;(H,6,7)/t6?,7?,8-,9?,10+,11?,14?;;/m0../s1.
What are the key properties of (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
(6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane has a molecular weight of 547.48 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane is sourced from PubChem (CID 161296801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).