dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate

C26H42O10Si — CID 11027964

IUPACdimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate
SMILESC=CCC[C@H]1C(=O)C[C@@H](C(C(=O)OC)C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C26H42O10Si/c1-11-12-13-15-17(27)14-16(19(23(29)33-6)24(30)34-7)21(36-37(9,10)26(2,3)4)20(25(31)35-8)18(15)22(28)32-5/h11,15-16,18-21H,1,12-14H2,2-10H3/t15-,16-,18-,20+,21-/m0/s1
InChIKeyJFPOBPXWFGEFHP-SLCLMUJNSA-N
MW542.70 g/mol
LogP3.09
Rot. Bonds10

About dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate

dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate (PubChem CID 11027964) has the molecular formula C26H42O10Si and a molecular weight of 542.70 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate
PubChem CID11027964
Molecular FormulaC26H42O10Si
Molecular Weight542.70 g/mol
Exact Mass542.25
IUPAC Namedimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate
SMILESC=CCC[C@H]1C(=O)C[C@@H](C(C(=O)OC)C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C26H42O10Si/c1-11-12-13-15-17(27)14-16(19(23(29)33-6)24(30)34-7)21(36-37(9,10)26(2,3)4)20(25(31)35-8)18(15)22(28)32-5/h11,15-16,18-21H,1,12-14H2,2-10H3/t15-,16-,18-,20+,21-/m0/s1
InChIKeyJFPOBPXWFGEFHP-SLCLMUJNSA-N
XLogP3.09
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate (CID 11027964) is dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate is C=CCC[C@H]1C(=O)C[C@@H](C(C(=O)OC)C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate?
The InChIKey is JFPOBPXWFGEFHP-SLCLMUJNSA-N. The full InChI is InChI=1S/C26H42O10Si/c1-11-12-13-15-17(27)14-16(19(23(29)33-6)24(30)34-7)21(36-37(9,10)26(2,3)4)20(25(31)35-8)18(15)22(28)32-5/h11,15-16,18-21H,1,12-14H2,2-10H3/t15-,16-,18-,20+,21-/m0/s1.
What are the key properties of dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate?
dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate has a molecular weight of 542.70 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,6S,7S)-3-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-6-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-oxocycloheptane-1,2-dicarboxylate is sourced from PubChem (CID 11027964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).