tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate

C20H32N2O8S — CID 86701120

IUPACtert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(OC)C(C)(OC)O[C@@H]3[C@@H](C=O)O[C@@H]2S1
InChIInChI=1S/C20H32N2O8S/c1-9-22(17(24)30-18(2,3)4)16-21-12-14-13(11(10-23)27-15(12)31-16)28-19(5,25-7)20(6,26-8)29-14/h10-15H,9H2,1-8H3/t11-,12-,13-,14-,15-,19?,20?/m1/s1
InChIKeySSQMCBUTDHDIDZ-MSOZVEOGSA-N
MW460.55 g/mol
LogP2.15
Rot. Bonds4

About tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate

tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate (PubChem CID 86701120) has the molecular formula C20H32N2O8S and a molecular weight of 460.55 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate
PubChem CID86701120
Molecular FormulaC20H32N2O8S
Molecular Weight460.55 g/mol
Exact Mass460.19
IUPAC Nametert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(OC)C(C)(OC)O[C@@H]3[C@@H](C=O)O[C@@H]2S1
InChIInChI=1S/C20H32N2O8S/c1-9-22(17(24)30-18(2,3)4)16-21-12-14-13(11(10-23)27-15(12)31-16)28-19(5,25-7)20(6,26-8)29-14/h10-15H,9H2,1-8H3/t11-,12-,13-,14-,15-,19?,20?/m1/s1
InChIKeySSQMCBUTDHDIDZ-MSOZVEOGSA-N
XLogP2.15
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate
CID 69280867
(3aR,5S,6S,7R,7aR)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydroxy-5-methyl-3a,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazole-5-carboxylic acid
CID 71271456
tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123194915
tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123983921
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 86713154
tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
CID 134401931
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 118131746
tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 67981942
tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
CID 159087346
[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 71062094
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate
CID 69280820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate (CID 86701120) is tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(OC)C(C)(OC)O[C@@H]3[C@@H](C=O)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate?
The InChIKey is SSQMCBUTDHDIDZ-MSOZVEOGSA-N. The full InChI is InChI=1S/C20H32N2O8S/c1-9-22(17(24)30-18(2,3)4)16-21-12-14-13(11(10-23)27-15(12)31-16)28-19(5,25-7)20(6,26-8)29-14/h10-15H,9H2,1-8H3/t11-,12-,13-,14-,15-,19?,20?/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate?
tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate has a molecular weight of 460.55 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate is sourced from PubChem (CID 86701120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).