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

C34H49NO8 — CID 123537276

IUPACtert-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
SMILESC=C(C=CC)C(=CC)CC1COCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)C1Oc1ccc(C)cc1
InChIInChI=1S/C34H49NO8/c1-12-14-23(4)25(13-2)19-26-20-39-21-28(35(31(37)42-33(6,7)8)32(38)43-34(9,10)11)30(36)40-24(5)29(26)41-27-17-15-22(3)16-18-27/h12-18,24,26,28-29H,4,19-21H2,1-3,5-11H3
InChIKeyGLKZFBGSNFOEOL-UHFFFAOYSA-N
MW599.77 g/mol
LogP7.33
Rot. Bonds7

About 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

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 (PubChem CID 123537276) has the molecular formula C34H49NO8 and a molecular weight of 599.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123537276
Molecular FormulaC34H49NO8
Molecular Weight599.77 g/mol
Exact Mass599.35
IUPAC Nametert-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
SMILESC=C(C=CC)C(=CC)CC1COCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)C1Oc1ccc(C)cc1
InChIInChI=1S/C34H49NO8/c1-12-14-23(4)25(13-2)19-26-20-39-21-28(35(31(37)42-33(6,7)8)32(38)43-34(9,10)11)30(36)40-24(5)29(26)41-27-17-15-22(3)16-18-27/h12-18,24,26,28-29H,4,19-21H2,1-3,5-11H3
InChIKeyGLKZFBGSNFOEOL-UHFFFAOYSA-N
XLogP7.33
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-[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-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol
CID 144822106
[5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate
CID 123708885
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-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123847637
tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121460502
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-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
CID 158336207
[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90256241
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C=CC)C(=CC)CC1COCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)C1Oc1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is GLKZFBGSNFOEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO8/c1-12-14-23(4)25(13-2)19-26-20-39-21-28(35(31(37)42-33(6,7)8)32(38)43-34(9,10)11)30(36)40-24(5)29(26)41-27-17-15-22(3)16-18-27/h12-18,24,26,28-29H,4,19-21H2,1-3,5-11H3.
What are the key properties of 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?
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 has a molecular weight of 599.77 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123537276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).