(E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal

C26H44O8Si — CID 135061514

IUPAC(E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=C\[C@@H](C[C@@](C)(O)/C=C/C=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H44O8Si/c1-23(2,3)35(9,10)34-17(15-26(8,28)12-11-13-27)14-18-20(19-16-29-24(4,5)31-19)30-22-21(18)32-25(6,7)33-22/h11-14,17,19-22,28H,15-16H2,1-10H3/b12-11+,18-14-/t17-,19-,20-,21+,22+,26-/m0/s1
InChIKeyNWIGPCQOSQEZDT-AOLFGRGDSA-N
MW512.72 g/mol
LogP4.23
Rot. Bonds8

About (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal

(E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal (PubChem CID 135061514) has the molecular formula C26H44O8Si and a molecular weight of 512.72 g/mol. Its IUPAC name is (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal.

Molecular Properties

Compound Name(E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal
PubChem CID135061514
Molecular FormulaC26H44O8Si
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC Name(E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=C\[C@@H](C[C@@](C)(O)/C=C/C=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H44O8Si/c1-23(2,3)35(9,10)34-17(15-26(8,28)12-11-13-27)14-18-20(19-16-29-24(4,5)31-19)30-22-21(18)32-25(6,7)33-22/h11-14,17,19-22,28H,15-16H2,1-10H3/b12-11+,18-14-/t17-,19-,20-,21+,22+,26-/m0/s1
InChIKeyNWIGPCQOSQEZDT-AOLFGRGDSA-N
XLogP4.23
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal?
The IUPAC name of (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal (CID 135061514) is (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal.
What is the SMILES notation for (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal?
The canonical SMILES for (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal is CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=C\[C@@H](C[C@@](C)(O)/C=C/C=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal?
The InChIKey is NWIGPCQOSQEZDT-AOLFGRGDSA-N. The full InChI is InChI=1S/C26H44O8Si/c1-23(2,3)35(9,10)34-17(15-26(8,28)12-11-13-27)14-18-20(19-16-29-24(4,5)31-19)30-22-21(18)32-25(6,7)33-22/h11-14,17,19-22,28H,15-16H2,1-10H3/b12-11+,18-14-/t17-,19-,20-,21+,22+,26-/m0/s1.
What are the key properties of (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal?
(E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal has a molecular weight of 512.72 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6R,7Z)-7-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylhept-2-enal is sourced from PubChem (CID 135061514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).