methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate

C22H34O6Si — CID 10070898

IUPACmethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@@H](O)[C@H](OCOCc2ccccc2)C1
InChIInChI=1S/C22H34O6Si/c1-21(2,3)29(5,6)28-22(20(24)25-4)13-12-18(23)19(14-22)27-16-26-15-17-10-8-7-9-11-17/h7-13,18-19,23H,14-16H2,1-6H3/t18-,19-,22+/m1/s1
InChIKeyNMBOPDZEFFINAY-KNKQGSTJSA-N
MW422.59 g/mol
LogP3.80
Rot. Bonds8

About methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate

methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate (PubChem CID 10070898) has the molecular formula C22H34O6Si and a molecular weight of 422.59 g/mol. Its IUPAC name is methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
PubChem CID10070898
Molecular FormulaC22H34O6Si
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Namemethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@@H](O)[C@H](OCOCc2ccccc2)C1
InChIInChI=1S/C22H34O6Si/c1-21(2,3)29(5,6)28-22(20(24)25-4)13-12-18(23)19(14-22)27-16-26-15-17-10-8-7-9-11-17/h7-13,18-19,23H,14-16H2,1-6H3/t18-,19-,22+/m1/s1
InChIKeyNMBOPDZEFFINAY-KNKQGSTJSA-N
XLogP3.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate (CID 10070898) is methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@@H](O)[C@H](OCOCc2ccccc2)C1.
What is the InChIKey of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate?
The InChIKey is NMBOPDZEFFINAY-KNKQGSTJSA-N. The full InChI is InChI=1S/C22H34O6Si/c1-21(2,3)29(5,6)28-22(20(24)25-4)13-12-18(23)19(14-22)27-16-26-15-17-10-8-7-9-11-17/h7-13,18-19,23H,14-16H2,1-6H3/t18-,19-,22+/m1/s1.
What are the key properties of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate?
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate has a molecular weight of 422.59 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10070898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).