(2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one

C26H44O8Si — CID 14104671

IUPAC(2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC1(C)O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@@H](/C=C2\OC3(CCCCC3)OC2=O)O1
InChIInChI=1S/C26H44O8Si/c1-23(2,3)35(8,9)34-21(19-16-28-24(4,5)30-19)20-17(29-25(6,7)32-20)15-18-22(27)33-26(31-18)13-11-10-12-14-26/h15,17,19-21H,10-14,16H2,1-9H3/b18-15-/t17-,19-,20-,21-/m1/s1
InChIKeyAQZPHCWKVHHBIX-YBTSHRNRSA-N
MW512.72 g/mol
LogP5.17
Rot. Bonds5

About (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one

(2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one (PubChem CID 14104671) has the molecular formula C26H44O8Si and a molecular weight of 512.72 g/mol. Its IUPAC name is (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one
PubChem CID14104671
Molecular FormulaC26H44O8Si
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC Name(2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC1(C)O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@@H](/C=C2\OC3(CCCCC3)OC2=O)O1
InChIInChI=1S/C26H44O8Si/c1-23(2,3)35(8,9)34-21(19-16-28-24(4,5)30-19)20-17(29-25(6,7)32-20)15-18-22(27)33-26(31-18)13-11-10-12-14-26/h15,17,19-21H,10-14,16H2,1-9H3/b18-15-/t17-,19-,20-,21-/m1/s1
InChIKeyAQZPHCWKVHHBIX-YBTSHRNRSA-N
XLogP5.17
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one?
The IUPAC name of (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one (CID 14104671) is (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one.
What is the SMILES notation for (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one?
The canonical SMILES for (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one is CC1(C)O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@@H](/C=C2\OC3(CCCCC3)OC2=O)O1.
What is the InChIKey of (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one?
The InChIKey is AQZPHCWKVHHBIX-YBTSHRNRSA-N. The full InChI is InChI=1S/C26H44O8Si/c1-23(2,3)35(8,9)34-21(19-16-28-24(4,5)30-19)20-17(29-25(6,7)32-20)15-18-22(27)33-26(31-18)13-11-10-12-14-26/h15,17,19-21H,10-14,16H2,1-9H3/b18-15-/t17-,19-,20-,21-/m1/s1.
What are the key properties of (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one?
(2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one has a molecular weight of 512.72 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1,4-dioxaspiro[4.5]decan-3-one is sourced from PubChem (CID 14104671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).