tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate

C22H37NO5 — CID 145114881

IUPACtert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate
SMILESC/C=C\C=C(/CC)OC1CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)C1
InChIInChI=1S/C22H37NO5/c1-7-9-12-17(8-2)27-18-13-10-11-14-19(20(24)26-16(3)15-18)23-21(25)28-22(4,5)6/h7,9,12,16,18-19H,8,10-11,13-15H2,1-6H3,(H,23,25)/b9-7-,17-12+/t16?,18?,19-/m0/s1
InChIKeyOGSRDZJEWRDJEW-XWHWRWHCSA-N
MW395.54 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate

tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate (PubChem CID 145114881) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate
PubChem CID145114881
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Nametert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate
SMILESC/C=C\C=C(/CC)OC1CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)C1
InChIInChI=1S/C22H37NO5/c1-7-9-12-17(8-2)27-18-13-10-11-14-19(20(24)26-16(3)15-18)23-21(25)28-22(4,5)6/h7,9,12,16,18-19H,8,10-11,13-15H2,1-6H3,(H,23,25)/b9-7-,17-12+/t16?,18?,19-/m0/s1
InChIKeyOGSRDZJEWRDJEW-XWHWRWHCSA-N
XLogP5.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
CID 145346526
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene
CID 144957272
tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
CID 145114959
tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130198601
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
CID 19995537
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate (CID 145114881) is tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate is C/C=C\C=C(/CC)OC1CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)C1.
What is the InChIKey of tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate?
The InChIKey is OGSRDZJEWRDJEW-XWHWRWHCSA-N. The full InChI is InChI=1S/C22H37NO5/c1-7-9-12-17(8-2)27-18-13-10-11-14-19(20(24)26-16(3)15-18)23-21(25)28-22(4,5)6/h7,9,12,16,18-19H,8,10-11,13-15H2,1-6H3,(H,23,25)/b9-7-,17-12+/t16?,18?,19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate?
tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate has a molecular weight of 395.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate is sourced from PubChem (CID 145114881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).