tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate

C18H30INO3 — CID 134982269

IUPACtert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate
SMILESCC(/C=C\I)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C18H30INO3/c1-12(9-10-19)7-8-16-13(2)11-15(14(3)22-16)20-17(21)23-18(4,5)6/h7,9-10,13-16H,8,11H2,1-6H3,(H,20,21)/b10-9-,12-7+/t13-,14+,15+,16-/m0/s1
InChIKeyMHROAMXDJHIJSV-VPNXSODHSA-N
MW435.35 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate

tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate (PubChem CID 134982269) has the molecular formula C18H30INO3 and a molecular weight of 435.35 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate
PubChem CID134982269
Molecular FormulaC18H30INO3
Molecular Weight435.35 g/mol
Exact Mass435.13
IUPAC Nametert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate
SMILESCC(/C=C\I)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C18H30INO3/c1-12(9-10-19)7-8-16-13(2)11-15(14(3)22-16)20-17(21)23-18(4,5)6/h7,9-10,13-16H,8,11H2,1-6H3,(H,20,21)/b10-9-,12-7+/t13-,14+,15+,16-/m0/s1
InChIKeyMHROAMXDJHIJSV-VPNXSODHSA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide
CID 126480989
(Z)-N-[6-[(2E,4E)-3,6-dimethylocta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 144618423
[(E,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 87266765
[(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate
CID 131997904
[(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate
CID 165172910
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
(Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 170047993
(Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 134550377
tert-butyl N-[(2S,3S,4S)-3,6-dihydroxy-2-methyloxan-4-yl]carbamate
CID 15344114
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane
CID 159718434
methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate
CID 160923147
[(Z)-5-[[(6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 144618177

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate (CID 134982269) is tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate is CC(/C=C\I)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate?
The InChIKey is MHROAMXDJHIJSV-VPNXSODHSA-N. The full InChI is InChI=1S/C18H30INO3/c1-12(9-10-19)7-8-16-13(2)11-15(14(3)22-16)20-17(21)23-18(4,5)6/h7,9-10,13-16H,8,11H2,1-6H3,(H,20,21)/b10-9-,12-7+/t13-,14+,15+,16-/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate?
tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate has a molecular weight of 435.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate is sourced from PubChem (CID 134982269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).