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

C40H58N2O14 — CID 159326774

IUPACtert-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
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](O)[C@H]1O.C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H35NO7.C13H23NO7/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;1-7-10(16)9(15)6-19-5-8(11(17)20-7)14-12(18)21-13(2,3)4/h5-14,19,22-24H,15-18H2,1-4H3,(H,28,30);7-10,15-16H,5-6H2,1-4H3,(H,14,18)/t19-,22-,23-,24-;7-,8-,9-,10-/m00/s1
InChIKeyLELPSVMOIOSWLI-LNTYMDRQSA-N
MW790.90 g/mol
LogP3.58
Rot. Bonds8

About 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

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 (PubChem CID 159326774) has the molecular formula C40H58N2O14 and a molecular weight of 790.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159326774
Molecular FormulaC40H58N2O14
Molecular Weight790.90 g/mol
Exact Mass790.39
IUPAC Nametert-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
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](O)[C@H]1O.C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H35NO7.C13H23NO7/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;1-7-10(16)9(15)6-19-5-8(11(17)20-7)14-12(18)21-13(2,3)4/h5-14,19,22-24H,15-18H2,1-4H3,(H,28,30);7-10,15-16H,5-6H2,1-4H3,(H,14,18)/t19-,22-,23-,24-;7-,8-,9-,10-/m00/s1
InChIKeyLELPSVMOIOSWLI-LNTYMDRQSA-N
XLogP3.58
TPSA206.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.90
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](O)[C@H]1O.C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LELPSVMOIOSWLI-LNTYMDRQSA-N. The full InChI is InChI=1S/C27H35NO7.C13H23NO7/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;1-7-10(16)9(15)6-19-5-8(11(17)20-7)14-12(18)21-13(2,3)4/h5-14,19,22-24H,15-18H2,1-4H3,(H,28,30);7-10,15-16H,5-6H2,1-4H3,(H,14,18)/t19-,22-,23-,24-;7-,8-,9-,10-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 790.90 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159326774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).