benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate

C25H38FNO6 — CID 89088230

IUPACbenzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate
SMILESCCC(=O)[C@H](CC(C)C(C)[C@H](F)[C@H]1OCC(OC)(OC)[C@H]1C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H38FNO6/c1-7-21(28)20(27-24(29)32-14-19-11-9-8-10-12-19)13-16(2)17(3)22(26)23-18(4)25(30-5,31-6)15-33-23/h8-12,16-18,20,22-23H,7,13-15H2,1-6H3,(H,27,29)/t16?,17?,18-,20-,22-,23-/m0/s1
InChIKeyLUZKJFNHGOQARJ-SCAGKHQGSA-N
MW467.58 g/mol
LogP4.28
Rot. Bonds12

About benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate

benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate (PubChem CID 89088230) has the molecular formula C25H38FNO6 and a molecular weight of 467.58 g/mol. Its IUPAC name is benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate
PubChem CID89088230
Molecular FormulaC25H38FNO6
Molecular Weight467.58 g/mol
Exact Mass467.27
IUPAC Namebenzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate
SMILESCCC(=O)[C@H](CC(C)C(C)[C@H](F)[C@H]1OCC(OC)(OC)[C@H]1C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H38FNO6/c1-7-21(28)20(27-24(29)32-14-19-11-9-8-10-12-19)13-16(2)17(3)22(26)23-18(4)25(30-5,31-6)15-33-23/h8-12,16-18,20,22-23H,7,13-15H2,1-6H3,(H,27,29)/t16?,17?,18-,20-,22-,23-/m0/s1
InChIKeyLUZKJFNHGOQARJ-SCAGKHQGSA-N
XLogP4.28
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate (CID 89088230) is benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate is CCC(=O)[C@H](CC(C)C(C)[C@H](F)[C@H]1OCC(OC)(OC)[C@H]1C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate?
The InChIKey is LUZKJFNHGOQARJ-SCAGKHQGSA-N. The full InChI is InChI=1S/C25H38FNO6/c1-7-21(28)20(27-24(29)32-14-19-11-9-8-10-12-19)13-16(2)17(3)22(26)23-18(4)25(30-5,31-6)15-33-23/h8-12,16-18,20,22-23H,7,13-15H2,1-6H3,(H,27,29)/t16?,17?,18-,20-,22-,23-/m0/s1.
What are the key properties of benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate?
benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate has a molecular weight of 467.58 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate is sourced from PubChem (CID 89088230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).