tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol

C32H45NO8 — CID 144822106

IUPACtert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol
SMILESCc1ccc(CC2COC[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)C2)cc1.Oc1ccccc1
InChIInChI=1S/C26H39NO7.C6H6O/c1-17-9-11-19(12-10-17)14-20-13-18(2)32-22(28)21(16-31-15-20)27(23(29)33-25(3,4)5)24(30)34-26(6,7)8;7-6-4-2-1-3-5-6/h9-12,18,20-21H,13-16H2,1-8H3;1-5,7H/t18?,20?,21-;/m0./s1
InChIKeySYHANVNWONPUTA-JSZWSAAYSA-N
MW571.71 g/mol
LogP6.44
Rot. Bonds3

About tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol

tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol (PubChem CID 144822106) has the molecular formula C32H45NO8 and a molecular weight of 571.71 g/mol. Its IUPAC name is tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol.

Molecular Properties

Compound Nametert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol
PubChem CID144822106
Molecular FormulaC32H45NO8
Molecular Weight571.71 g/mol
Exact Mass571.31
IUPAC Nametert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol
SMILESCc1ccc(CC2COC[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)C2)cc1.Oc1ccccc1
InChIInChI=1S/C26H39NO7.C6H6O/c1-17-9-11-19(12-10-17)14-20-13-18(2)32-22(28)21(16-31-15-20)27(23(29)33-25(3,4)5)24(30)34-26(6,7)8;7-6-4-2-1-3-5-6/h9-12,18,20-21H,13-16H2,1-8H3;1-5,7H/t18?,20?,21-;/m0./s1
InChIKeySYHANVNWONPUTA-JSZWSAAYSA-N
XLogP6.44
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol with MolForge

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Related Compounds

tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123430788
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-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123635497
tert-butyl N-[7-(2-ethylidene-3-methylidenehex-4-enyl)-9-methyl-8-(4-methylphenoxy)-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123537276
tert-butyl N-[8-[di(butan-2-yl)-propan-2-ylsilyl]oxy-9-methyl-7-(naphthalen-1-ylmethyl)-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123810021
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995887
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-2-oxo-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123497848
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol?
The IUPAC name of tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol (CID 144822106) is tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol.
What is the SMILES notation for tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol?
The canonical SMILES for tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol is Cc1ccc(CC2COC[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)C2)cc1.Oc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol?
The InChIKey is SYHANVNWONPUTA-JSZWSAAYSA-N. The full InChI is InChI=1S/C26H39NO7.C6H6O/c1-17-9-11-19(12-10-17)14-20-13-18(2)32-22(28)21(16-31-15-20)27(23(29)33-25(3,4)5)24(30)34-26(6,7)8;7-6-4-2-1-3-5-6/h9-12,18,20-21H,13-16H2,1-8H3;1-5,7H/t18?,20?,21-;/m0./s1.
What are the key properties of tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol?
tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol has a molecular weight of 571.71 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol is sourced from PubChem (CID 144822106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).