tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate

C26H47NO6 — CID 123238923

IUPACtert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC(C)(C)C)C1CCCC(CCC(C)C)C(OC2CCCC2)C(C)OC1=O
InChIInChI=1S/C26H47NO6/c1-18(2)15-16-20-11-10-14-22(27(17-30-7)25(29)33-26(4,5)6)24(28)31-19(3)23(20)32-21-12-8-9-13-21/h18-23H,8-17H2,1-7H3
InChIKeyOMEJNJNITCQQKH-UHFFFAOYSA-N
MW469.66 g/mol
LogP5.69
Rot. Bonds8

About tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate

tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate (PubChem CID 123238923) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
PubChem CID123238923
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Nametert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC(C)(C)C)C1CCCC(CCC(C)C)C(OC2CCCC2)C(C)OC1=O
InChIInChI=1S/C26H47NO6/c1-18(2)15-16-20-11-10-14-22(27(17-30-7)25(29)33-26(4,5)6)24(28)31-19(3)23(20)32-21-12-8-9-13-21/h18-23H,8-17H2,1-7H3
InChIKeyOMEJNJNITCQQKH-UHFFFAOYSA-N
XLogP5.69
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
CID 123666110
(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one
CID 129304934
[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 86725046
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-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
[(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-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
CID 123743553
tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90259923
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-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11462005
tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-9-(2-methylprop-2-enoxy)-2-oxo-8-propyloxecan-3-yl]acetate;tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-9-(2-methylpropoxy)-2-oxo-8-propyloxecan-3-yl]acetate
CID 158928283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate?
The IUPAC name of tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate (CID 123238923) is tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate is COCN(C(=O)OC(C)(C)C)C1CCCC(CCC(C)C)C(OC2CCCC2)C(C)OC1=O.
What is the InChIKey of tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate?
The InChIKey is OMEJNJNITCQQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO6/c1-18(2)15-16-20-11-10-14-22(27(17-30-7)25(29)33-26(4,5)6)24(28)31-19(3)23(20)32-21-12-8-9-13-21/h18-23H,8-17H2,1-7H3.
What are the key properties of tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate?
tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate has a molecular weight of 469.66 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate is sourced from PubChem (CID 123238923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).