4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate

C26H32FNO8 — CID 44547247

IUPAC4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate
SMILESCCC[C@@](O)(CC(=O)OCF)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C26H32FNO8/c1-3-6-26(31,13-21(29)33-14-27)24(30)36-23-20(32-2)12-25-7-4-8-28(25)9-5-16-10-18-19(35-15-34-18)11-17(16)22(23)25/h10-12,22-23,31H,3-9,13-15H2,1-2H3/t22-,23-,25+,26-/m1/s1
InChIKeyUMMNEFCEXFXTPX-VHCQPULKSA-N
MW505.54 g/mol
LogP2.74
Rot. Bonds8

About 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate

4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate (PubChem CID 44547247) has the molecular formula C26H32FNO8 and a molecular weight of 505.54 g/mol. Its IUPAC name is 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate.

Molecular Properties

Compound Name4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate
PubChem CID44547247
Molecular FormulaC26H32FNO8
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Name4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate
SMILESCCC[C@@](O)(CC(=O)OCF)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C26H32FNO8/c1-3-6-26(31,13-21(29)33-14-27)24(30)36-23-20(32-2)12-25-7-4-8-28(25)9-5-16-10-18-19(35-15-34-18)11-17(16)22(23)25/h10-12,22-23,31H,3-9,13-15H2,1-2H3/t22-,23-,25+,26-/m1/s1
InChIKeyUMMNEFCEXFXTPX-VHCQPULKSA-N
XLogP2.74
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate with MolForge

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Related Compounds

1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-propylbutanedioate
CID 24879497
[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-ethyl-2-hydroxypentanoate
CID 162697131
4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159101802
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 5458297
1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 14368099
hydron;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 118343074
1-O-[(2S,3R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 138107280
1-O-[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate
CID 5316562
1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-[(1-methylcyclopropyl)methyl] 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 58980705
1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-(trideuteriomethyl) 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 58980709
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate
CID 15287242
(3R)-3,6-dihydroxy-3-[[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid
CID 163069489

Frequently Asked Questions

What is the IUPAC name of 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate?
The IUPAC name of 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate (CID 44547247) is 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate.
What is the SMILES notation for 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate?
The canonical SMILES for 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate is CCC[C@@](O)(CC(=O)OCF)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate?
The InChIKey is UMMNEFCEXFXTPX-VHCQPULKSA-N. The full InChI is InChI=1S/C26H32FNO8/c1-3-6-26(31,13-21(29)33-14-27)24(30)36-23-20(32-2)12-25-7-4-8-28(25)9-5-16-10-18-19(35-15-34-18)11-17(16)22(23)25/h10-12,22-23,31H,3-9,13-15H2,1-2H3/t22-,23-,25+,26-/m1/s1.
What are the key properties of 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate?
4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate has a molecular weight of 505.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate is sourced from PubChem (CID 44547247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).