tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane

C31H45ClFNO8 — CID 123547055

IUPACtert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane
SMILESCOCCl.C[C@@H]1/C=C(/F)[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(C)C(=O)OC(C)(C)C)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C29H40FNO7.C2H5ClO/c1-16-13-21(30)17(2)25-23(36-29(7,8)37-25)12-10-11-19-14-20(31(9)27(34)38-28(4,5)6)15-22(32)24(19)26(33)35-18(16)3;1-4-2-3/h10-11,13-18,23,25,32H,12H2,1-9H3;2H2,1H3/b11-10+,21-13+;/t16-,17-,18+,23+,25-;/m1./s1
InChIKeyPIYXRCISRNYTAX-TXKZQIHRSA-N
MW614.15 g/mol
LogP7.20
Rot. Bonds2

About tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane

tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane (PubChem CID 123547055) has the molecular formula C31H45ClFNO8 and a molecular weight of 614.15 g/mol. Its IUPAC name is tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane.

Molecular Properties

Compound Nametert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane
PubChem CID123547055
Molecular FormulaC31H45ClFNO8
Molecular Weight614.15 g/mol
Exact Mass613.28
IUPAC Nametert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane
SMILESCOCCl.C[C@@H]1/C=C(/F)[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(C)C(=O)OC(C)(C)C)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C29H40FNO7.C2H5ClO/c1-16-13-21(30)17(2)25-23(36-29(7,8)37-25)12-10-11-19-14-20(31(9)27(34)38-28(4,5)6)15-22(32)24(19)26(33)35-18(16)3;1-4-2-3/h10-11,13-18,23,25,32H,12H2,1-9H3;2H2,1H3/b11-10+,21-13+;/t16-,17-,18+,23+,25-;/m1./s1
InChIKeyPIYXRCISRNYTAX-TXKZQIHRSA-N
XLogP7.20
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane?
The IUPAC name of tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane (CID 123547055) is tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane.
What is the SMILES notation for tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane?
The canonical SMILES for tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane is COCCl.C[C@@H]1/C=C(/F)[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(C)C(=O)OC(C)(C)C)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane?
The InChIKey is PIYXRCISRNYTAX-TXKZQIHRSA-N. The full InChI is InChI=1S/C29H40FNO7.C2H5ClO/c1-16-13-21(30)17(2)25-23(36-29(7,8)37-25)12-10-11-19-14-20(31(9)27(34)38-28(4,5)6)15-22(32)24(19)26(33)35-18(16)3;1-4-2-3/h10-11,13-18,23,25,32H,12H2,1-9H3;2H2,1H3/b11-10+,21-13+;/t16-,17-,18+,23+,25-;/m1./s1.
What are the key properties of tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane?
tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane has a molecular weight of 614.15 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane is sourced from PubChem (CID 123547055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).