tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate

C40H54FNO10 — CID 59466641

IUPACtert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C40H54FNO10/c1-12-42(37(45)52-38(4,5)6)28-21-27(33-32(22-28)49-40(9,10)51-36(33)44)14-13-15-31-35(50-39(7,8)48-31)34(30(41)20-24(2)25(3)43)47-23-26-16-18-29(46-11)19-17-26/h13-14,16-22,24-25,31,34-35,43H,12,15,23H2,1-11H3/b14-13+,30-20+/t24-,25+,31+,34-,35+/m1/s1
InChIKeyIKLUNUXKWGLXAS-YGDGZXHBSA-N
MW727.87 g/mol
LogP8.12
Rot. Bonds13

About tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate

tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate (PubChem CID 59466641) has the molecular formula C40H54FNO10 and a molecular weight of 727.87 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate
PubChem CID59466641
Molecular FormulaC40H54FNO10
Molecular Weight727.87 g/mol
Exact Mass727.37
IUPAC Nametert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C40H54FNO10/c1-12-42(37(45)52-38(4,5)6)28-21-27(33-32(22-28)49-40(9,10)51-36(33)44)14-13-15-31-35(50-39(7,8)48-31)34(30(41)20-24(2)25(3)43)47-23-26-16-18-29(46-11)19-17-26/h13-14,16-22,24-25,31,34-35,43H,12,15,23H2,1-11H3/b14-13+,30-20+/t24-,25+,31+,34-,35+/m1/s1
InChIKeyIKLUNUXKWGLXAS-YGDGZXHBSA-N
XLogP8.12
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate (CID 59466641) is tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate is CCN(C(=O)OC(C)(C)C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O.
What is the InChIKey of tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate?
The InChIKey is IKLUNUXKWGLXAS-YGDGZXHBSA-N. The full InChI is InChI=1S/C40H54FNO10/c1-12-42(37(45)52-38(4,5)6)28-21-27(33-32(22-28)49-40(9,10)51-36(33)44)14-13-15-31-35(50-39(7,8)48-31)34(30(41)20-24(2)25(3)43)47-23-26-16-18-29(46-11)19-17-26/h13-14,16-22,24-25,31,34-35,43H,12,15,23H2,1-11H3/b14-13+,30-20+/t24-,25+,31+,34-,35+/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate?
tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate has a molecular weight of 727.87 g/mol, XLogP of 8.12, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5S)-5-[(E,1S,4R,5S)-2-fluoro-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate is sourced from PubChem (CID 59466641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).