5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine

C37H59ClN2O4Si2 — CID 91266794

IUPAC5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine
SMILES[C-]#[N+]C(=CC=CCC1CC2C(CC(O[Si](C)(C)C(C)(C)C)C2C=C[C@H](COc2cccc(Cl)c2)O[Si](C)(C)C(C)(C)C)O1)N(C)C
InChIInChI=1S/C37H59ClN2O4Si2/c1-36(2,3)45(10,11)43-30(26-41-28-19-16-17-27(38)23-28)21-22-31-32-24-29(18-14-15-20-35(39-7)40(8)9)42-33(32)25-34(31)44-46(12,13)37(4,5)6/h14-17,19-23,29-34H,18,24-26H2,1-6,8-13H3/t29?,30-,31?,32?,33?,34?/m1/s1
InChIKeyGJUMABROTAFXDH-XMINLLGDSA-N
MW687.51 g/mol
LogP10.12
Rot. Bonds13

About 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine

5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine (PubChem CID 91266794) has the molecular formula C37H59ClN2O4Si2 and a molecular weight of 687.51 g/mol. Its IUPAC name is 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine
PubChem CID91266794
Molecular FormulaC37H59ClN2O4Si2
Molecular Weight687.51 g/mol
Exact Mass686.37
IUPAC Name5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine
SMILES[C-]#[N+]C(=CC=CCC1CC2C(CC(O[Si](C)(C)C(C)(C)C)C2C=C[C@H](COc2cccc(Cl)c2)O[Si](C)(C)C(C)(C)C)O1)N(C)C
InChIInChI=1S/C37H59ClN2O4Si2/c1-36(2,3)45(10,11)43-30(26-41-28-19-16-17-27(38)23-28)21-22-31-32-24-29(18-14-15-20-35(39-7)40(8)9)42-33(32)25-34(31)44-46(12,13)37(4,5)6/h14-17,19-23,29-34H,18,24-26H2,1-6,8-13H3/t29?,30-,31?,32?,33?,34?/m1/s1
InChIKeyGJUMABROTAFXDH-XMINLLGDSA-N
XLogP10.12
TPSA44.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.51
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine with MolForge

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Related Compounds

(1R,5R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol
CID 166641772
5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 59905094
(1R,4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 11410665
(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol
CID 59096175
(Z)-7-[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 59905097
(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157221
(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol
CID 10604440
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530789
tert-butyl-[(1R,2R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-enyl]-4-trimethylsilyloxycyclopent-3-en-1-yl]oxy-dimethylsilane
CID 10951884
(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol
CID 139710033
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67108931

Frequently Asked Questions

What is the IUPAC name of 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine?
The IUPAC name of 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine (CID 91266794) is 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine.
What is the SMILES notation for 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine?
The canonical SMILES for 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine is [C-]#[N+]C(=CC=CCC1CC2C(CC(O[Si](C)(C)C(C)(C)C)C2C=C[C@H](COc2cccc(Cl)c2)O[Si](C)(C)C(C)(C)C)O1)N(C)C.
What is the InChIKey of 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine?
The InChIKey is GJUMABROTAFXDH-XMINLLGDSA-N. The full InChI is InChI=1S/C37H59ClN2O4Si2/c1-36(2,3)45(10,11)43-30(26-41-28-19-16-17-27(38)23-28)21-22-31-32-24-29(18-14-15-20-35(39-7)40(8)9)42-33(32)25-34(31)44-46(12,13)37(4,5)6/h14-17,19-23,29-34H,18,24-26H2,1-6,8-13H3/t29?,30-,31?,32?,33?,34?/m1/s1.
What are the key properties of 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine?
5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine has a molecular weight of 687.51 g/mol, XLogP of 10.12, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine is sourced from PubChem (CID 91266794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).