tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H37NO8 — CID 123430788

IUPACtert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1OC(=O)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COCC(Cc2ccccc2)C1O
InChIInChI=1S/C25H37NO8/c1-16-20(27)18(13-17-11-9-8-10-12-17)14-31-15-19(21(28)32-16)26(22(29)33-24(2,3)4)23(30)34-25(5,6)7/h8-12,16,18-20,27H,13-15H2,1-7H3
InChIKeyWEBBJFAXPYQYPA-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123430788) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID123430788
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Nametert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1OC(=O)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COCC(Cc2ccccc2)C1O
InChIInChI=1S/C25H37NO8/c1-16-20(27)18(13-17-11-9-8-10-12-17)14-31-15-19(21(28)32-16)26(22(29)33-24(2,3)4)23(30)34-25(5,6)7/h8-12,16,18-20,27H,13-15H2,1-7H3
InChIKeyWEBBJFAXPYQYPA-UHFFFAOYSA-N
XLogP3.71
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol
CID 144822106
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-[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-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
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
[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
[(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 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,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
[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid
CID 118645522
4-benzyloxolan-3-ol
CID 14785279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of 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) is tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1OC(=O)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COCC(Cc2ccccc2)C1O.
What is the InChIKey of tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WEBBJFAXPYQYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO8/c1-16-20(27)18(13-17-11-9-8-10-12-17)14-31-15-19(21(28)32-16)26(22(29)33-24(2,3)4)23(30)34-25(5,6)7/h8-12,16,18-20,27H,13-15H2,1-7H3.
What are the key properties of tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 479.57 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123430788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).