tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate

C27H35NO7 — CID 123502531

IUPACtert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)COCC(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C27H35NO7/c1-19-24(33-16-21-13-9-6-10-14-21)23(32-15-20-11-7-5-8-12-20)18-31-17-22(25(29)34-19)28-26(30)35-27(2,3)4/h5-14,19,22-24H,15-18H2,1-4H3,(H,28,30)
InChIKeyIAPNNIDIOZXBMC-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate

tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate (PubChem CID 123502531) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
PubChem CID123502531
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Nametert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)COCC(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C27H35NO7/c1-19-24(33-16-21-13-9-6-10-14-21)23(32-15-20-11-7-5-8-12-20)18-31-17-22(25(29)34-19)28-26(30)35-27(2,3)4/h5-14,19,22-24H,15-18H2,1-4H3,(H,28,30)
InChIKeyIAPNNIDIOZXBMC-UHFFFAOYSA-N
XLogP4.01
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159927813
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123345168
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)-7,8-bis[(3-methoxyphenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 118653524
tert-butyl N-[(3R,3aS,4R,6aR)-4-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]carbamate
CID 122212288
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate (CID 123502531) is tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate is CC1OC(=O)C(NC(=O)OC(C)(C)C)COCC(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate?
The InChIKey is IAPNNIDIOZXBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO7/c1-19-24(33-16-21-13-9-6-10-14-21)23(32-15-20-11-7-5-8-12-20)18-31-17-22(25(29)34-19)28-26(30)35-27(2,3)4/h5-14,19,22-24H,15-18H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate?
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate is sourced from PubChem (CID 123502531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).