tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate

C33H48FNO8 — CID 58304801

IUPACtert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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](C)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C33H48FNO8/c1-12-35(30(38)43-31(5,6)7)23-17-22(27-26(18-23)40-33(10,11)42-29(27)37)14-13-15-25-28(41-32(8,9)39-25)20(3)24(34)16-19(2)21(4)36/h13-14,16-21,25,28,36H,12,15H2,1-11H3/b14-13+,24-16+/t19-,20-,21+,25+,28-/m1/s1
InChIKeyYDYCGIQGHBOMDF-MKQGIMGASA-N
MW605.74 g/mol
LogP7.16
Rot. Bonds9

About tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate (PubChem CID 58304801) has the molecular formula C33H48FNO8 and a molecular weight of 605.74 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate
PubChem CID58304801
Molecular FormulaC33H48FNO8
Molecular Weight605.74 g/mol
Exact Mass605.34
IUPAC Nametert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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](C)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C33H48FNO8/c1-12-35(30(38)43-31(5,6)7)23-17-22(27-26(18-23)40-33(10,11)42-29(27)37)14-13-15-25-28(41-32(8,9)39-25)20(3)24(34)16-19(2)21(4)36/h13-14,16-21,25,28,36H,12,15H2,1-11H3/b14-13+,24-16+/t19-,20-,21+,25+,28-/m1/s1
InChIKeyYDYCGIQGHBOMDF-MKQGIMGASA-N
XLogP7.16
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate (CID 58304801) is tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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](C)/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,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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 YDYCGIQGHBOMDF-MKQGIMGASA-N. The full InChI is InChI=1S/C33H48FNO8/c1-12-35(30(38)43-31(5,6)7)23-17-22(27-26(18-23)40-33(10,11)42-29(27)37)14-13-15-25-28(41-32(8,9)39-25)20(3)24(34)16-19(2)21(4)36/h13-14,16-21,25,28,36H,12,15H2,1-11H3/b14-13+,24-16+/t19-,20-,21+,25+,28-/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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 605.74 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[5-[(E)-3-[(4S,5R)-5-[(E,2S,5R,6S)-3-fluoro-6-hydroxy-5-methylhept-3-en-2-yl]-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 58304801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).