ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate

C33H48O5Si — CID 11215013

IUPACethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCCOC(=O)C[C@@]12CC[C@@H](O1)[C@](C)(CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC2
InChIInChI=1S/C33H48O5Si/c1-7-35-30(34)23-33-22-20-29(38-33)32(6,36-25-33)21-14-15-26(2)24-37-39(31(3,4)5,27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-13,16-19,26,29H,7,14-15,20-25H2,1-6H3/t26?,29-,32+,33-/m1/s1
InChIKeyIKYWJOLBSLXALM-VMPPGIFCSA-N
MW552.83 g/mol
LogP6.03
Rot. Bonds12

About ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate

ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate (PubChem CID 11215013) has the molecular formula C33H48O5Si and a molecular weight of 552.83 g/mol. Its IUPAC name is ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
PubChem CID11215013
Molecular FormulaC33H48O5Si
Molecular Weight552.83 g/mol
Exact Mass552.33
IUPAC Nameethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCCOC(=O)C[C@@]12CC[C@@H](O1)[C@](C)(CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC2
InChIInChI=1S/C33H48O5Si/c1-7-35-30(34)23-33-22-20-29(38-33)32(6,36-25-33)21-14-15-26(2)24-37-39(31(3,4)5,27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-13,16-19,26,29H,7,14-15,20-25H2,1-6H3/t26?,29-,32+,33-/m1/s1
InChIKeyIKYWJOLBSLXALM-VMPPGIFCSA-N
XLogP6.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate with MolForge

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Related Compounds

[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1-fluoro-1-methyl-ethyl)tetrahydrofuran-2-yl]acetate
CID 131737115
2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid
CID 131737116
(2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one
CID 10343111
(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
CID 10603979
methyl 2-[(2R,3S,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(1R)-1-methoxyethyl]oxolan-2-yl]acetate
CID 10961482
[(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate
CID 11785259
(3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one
CID 11843603
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
CID 46844246
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 46844802
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
methyl 2-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]acetate
CID 101731373
methyl 2-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]acetate
CID 101731377

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate (CID 11215013) is ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate is CCOC(=O)C[C@@]12CC[C@@H](O1)[C@](C)(CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC2.
What is the InChIKey of ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The InChIKey is IKYWJOLBSLXALM-VMPPGIFCSA-N. The full InChI is InChI=1S/C33H48O5Si/c1-7-35-30(34)23-33-22-20-29(38-33)32(6,36-25-33)21-14-15-26(2)24-37-39(31(3,4)5,27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-13,16-19,26,29H,7,14-15,20-25H2,1-6H3/t26?,29-,32+,33-/m1/s1.
What are the key properties of ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate has a molecular weight of 552.83 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,4S,5R)-4-[5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate is sourced from PubChem (CID 11215013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).