3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one

C36H56O7Si2 — CID 52918496

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one
SMILESC=C[C@@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C=C)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H56O7Si2/c1-15-27(31-33(42-36(9,10)41-31)29(16-2)38-23-25-20-18-17-19-21-25)30-32(43-45(13,14)35(6,7)8)28(37)22-26(40-30)24-39-44(11,12)34(3,4)5/h15-22,27,29,31,33H,1-2,23-24H2,3-14H3/t27-,29+,31+,33+/m0/s1
InChIKeyFUAFHSHTCPZWIO-ZONMCSLISA-N
MW657.01 g/mol
LogP9.11
Rot. Bonds13

About 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one

3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one (PubChem CID 52918496) has the molecular formula C36H56O7Si2 and a molecular weight of 657.01 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one
PubChem CID52918496
Molecular FormulaC36H56O7Si2
Molecular Weight657.01 g/mol
Exact Mass656.36
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one
SMILESC=C[C@@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C=C)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H56O7Si2/c1-15-27(31-33(42-36(9,10)41-31)29(16-2)38-23-25-20-18-17-19-21-25)30-32(43-45(13,14)35(6,7)8)28(37)22-26(40-30)24-39-44(11,12)34(3,4)5/h15-22,27,29,31,33H,1-2,23-24H2,3-14H3/t27-,29+,31+,33+/m0/s1
InChIKeyFUAFHSHTCPZWIO-ZONMCSLISA-N
XLogP9.11
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.01
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one (CID 52918496) is 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one is C=C[C@@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C=C)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one?
The InChIKey is FUAFHSHTCPZWIO-ZONMCSLISA-N. The full InChI is InChI=1S/C36H56O7Si2/c1-15-27(31-33(42-36(9,10)41-31)29(16-2)38-23-25-20-18-17-19-21-25)30-32(43-45(13,14)35(6,7)8)28(37)22-26(40-30)24-39-44(11,12)34(3,4)5/h15-22,27,29,31,33H,1-2,23-24H2,3-14H3/t27-,29+,31+,33+/m0/s1.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one?
3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one has a molecular weight of 657.01 g/mol, XLogP of 9.11, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]prop-2-enyl]pyran-4-one is sourced from PubChem (CID 52918496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).