methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate

C34H40O6Si — CID 134997533

IUPACmethyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC2(CCCCO2)[C@H](OCc2ccccc2)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H40O6Si/c1-33(2,3)41(27-18-10-6-11-19-27,28-20-12-7-13-21-28)40-31-29(24-30(35)36-4)39-34(22-14-15-23-38-34)32(31)37-25-26-16-8-5-9-17-26/h5-13,16-21,24,31-32H,14-15,22-23,25H2,1-4H3/b29-24-/t31-,32+,34?/m0/s1
InChIKeyTXGRYHGJXUBYLD-JGWYFZILSA-N
MW572.77 g/mol
LogP5.50
Rot. Bonds8

About methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate

methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate (PubChem CID 134997533) has the molecular formula C34H40O6Si and a molecular weight of 572.77 g/mol. Its IUPAC name is methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate
PubChem CID134997533
Molecular FormulaC34H40O6Si
Molecular Weight572.77 g/mol
Exact Mass572.26
IUPAC Namemethyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC2(CCCCO2)[C@H](OCc2ccccc2)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H40O6Si/c1-33(2,3)41(27-18-10-6-11-19-27,28-20-12-7-13-21-28)40-31-29(24-30(35)36-4)39-34(22-14-15-23-38-34)32(31)37-25-26-16-8-5-9-17-26/h5-13,16-21,24,31-32H,14-15,22-23,25H2,1-4H3/b29-24-/t31-,32+,34?/m0/s1
InChIKeyTXGRYHGJXUBYLD-JGWYFZILSA-N
XLogP5.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate (CID 134997533) is methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate is COC(=O)/C=C1/OC2(CCCCO2)[C@H](OCc2ccccc2)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate?
The InChIKey is TXGRYHGJXUBYLD-JGWYFZILSA-N. The full InChI is InChI=1S/C34H40O6Si/c1-33(2,3)41(27-18-10-6-11-19-27,28-20-12-7-13-21-28)40-31-29(24-30(35)36-4)39-34(22-14-15-23-38-34)32(31)37-25-26-16-8-5-9-17-26/h5-13,16-21,24,31-32H,14-15,22-23,25H2,1-4H3/b29-24-/t31-,32+,34?/m0/s1.
What are the key properties of methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate?
methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate has a molecular weight of 572.77 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate is sourced from PubChem (CID 134997533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).