tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate

C26H33NO6 — CID 123172116

IUPACtert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)COCC(Cc2ccccc2)C1Oc1ccccc1
InChIInChI=1S/C26H33NO6/c1-18-23(32-21-13-9-6-10-14-21)20(15-19-11-7-5-8-12-19)16-30-17-22(24(28)31-18)27-25(29)33-26(2,3)4/h5-14,18,20,22-23H,15-17H2,1-4H3,(H,27,29)
InChIKeyDOQZDRULPLICFN-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.15
Rot. Bonds5

About tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate

tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate (PubChem CID 123172116) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
PubChem CID123172116
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Nametert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)COCC(Cc2ccccc2)C1Oc1ccccc1
InChIInChI=1S/C26H33NO6/c1-18-23(32-21-13-9-6-10-14-21)20(15-19-11-7-5-8-12-19)16-30-17-22(24(28)31-18)27-25(29)33-26(2,3)4/h5-14,18,20,22-23H,15-17H2,1-4H3,(H,27,29)
InChIKeyDOQZDRULPLICFN-UHFFFAOYSA-N
XLogP4.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,7R,8R,9S)-7,8-bis[(3-methoxyphenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 118653524
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
CID 123139665
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
tert-butyl N-[(3S,7S,8R,9S)-7,8-dihydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 159326774
tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
CID 145114959
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate
CID 10984001
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate
CID 118653537
[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid
CID 118645522
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate (CID 123172116) is tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate is CC1OC(=O)C(NC(=O)OC(C)(C)C)COCC(Cc2ccccc2)C1Oc1ccccc1.
What is the InChIKey of tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate?
The InChIKey is DOQZDRULPLICFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-18-23(32-21-13-9-6-10-14-21)20(15-19-11-7-5-8-12-19)16-30-17-22(24(28)31-18)27-25(29)33-26(2,3)4/h5-14,18,20,22-23H,15-17H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate?
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate has a molecular weight of 455.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate is sourced from PubChem (CID 123172116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).