[(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate

C19H26FNO8 — CID 142252927

IUPAC[(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate
SMILESCC1C(=O)[C@H](C)C[C@@](C)(OC=O)CCC(=O)[C@@](C)(F)C(=O)OCC2OC(=O)NC21
InChIInChI=1S/C19H26FNO8/c1-10-7-18(3,28-9-22)6-5-13(23)19(4,20)16(25)27-8-12-14(11(2)15(10)24)21-17(26)29-12/h9-12,14H,5-8H2,1-4H3,(H,21,26)/t10-,11?,12?,14?,18+,19-/m1/s1
InChIKeyVMYQETVXDFHWJC-OLAMTEFJSA-N
MW415.41 g/mol
LogP1.26
Rot. Bonds2

About [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate

[(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate (PubChem CID 142252927) has the molecular formula C19H26FNO8 and a molecular weight of 415.41 g/mol. Its IUPAC name is [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate.

Molecular Properties

Compound Name[(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate
PubChem CID142252927
Molecular FormulaC19H26FNO8
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC Name[(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate
SMILESCC1C(=O)[C@H](C)C[C@@](C)(OC=O)CCC(=O)[C@@](C)(F)C(=O)OCC2OC(=O)NC21
InChIInChI=1S/C19H26FNO8/c1-10-7-18(3,28-9-22)6-5-13(23)19(4,20)16(25)27-8-12-14(11(2)15(10)24)21-17(26)29-12/h9-12,14H,5-8H2,1-4H3,(H,21,26)/t10-,11?,12?,14?,18+,19-/m1/s1
InChIKeyVMYQETVXDFHWJC-OLAMTEFJSA-N
XLogP1.26
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate?
The IUPAC name of [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate (CID 142252927) is [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate.
What is the SMILES notation for [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate?
The canonical SMILES for [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate is CC1C(=O)[C@H](C)C[C@@](C)(OC=O)CCC(=O)[C@@](C)(F)C(=O)OCC2OC(=O)NC21.
What is the InChIKey of [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate?
The InChIKey is VMYQETVXDFHWJC-OLAMTEFJSA-N. The full InChI is InChI=1S/C19H26FNO8/c1-10-7-18(3,28-9-22)6-5-13(23)19(4,20)16(25)27-8-12-14(11(2)15(10)24)21-17(26)29-12/h9-12,14H,5-8H2,1-4H3,(H,21,26)/t10-,11?,12?,14?,18+,19-/m1/s1.
What are the key properties of [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate?
[(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate has a molecular weight of 415.41 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,9S,11R)-5-fluoro-5,9,11,13-tetramethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] formate is sourced from PubChem (CID 142252927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).