[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate

C38H58O7Si — CID 10604334

IUPAC[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate
SMILESCCOC(C)O[C@H]([C@H]1COC2(CCCCC2)C1)[C@H](OC(C)=O)[C@@H](OC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H58O7Si/c1-9-41-30(4)45-35(31-25-38(42-27-31)23-17-12-18-24-38)36(44-29(3)39)34(40-8)28(2)26-43-46(37(5,6)7,32-19-13-10-14-20-32)33-21-15-11-16-22-33/h10-11,13-16,19-22,28,30-31,34-36H,9,12,17-18,23-27H2,1-8H3/t28-,30?,31+,34-,35+,36+/m0/s1
InChIKeyXKKBVRKZPQLPDN-ZLIYQCPFSA-N
MW654.96 g/mol
LogP6.65
Rot. Bonds15

About [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate

[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate (PubChem CID 10604334) has the molecular formula C38H58O7Si and a molecular weight of 654.96 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate
PubChem CID10604334
Molecular FormulaC38H58O7Si
Molecular Weight654.96 g/mol
Exact Mass654.40
IUPAC Name[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate
SMILESCCOC(C)O[C@H]([C@H]1COC2(CCCCC2)C1)[C@H](OC(C)=O)[C@@H](OC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H58O7Si/c1-9-41-30(4)45-35(31-25-38(42-27-31)23-17-12-18-24-38)36(44-29(3)39)34(40-8)28(2)26-43-46(37(5,6)7,32-19-13-10-14-20-32)33-21-15-11-16-22-33/h10-11,13-16,19-22,28,30-31,34-36H,9,12,17-18,23-27H2,1-8H3/t28-,30?,31+,34-,35+,36+/m0/s1
InChIKeyXKKBVRKZPQLPDN-ZLIYQCPFSA-N
XLogP6.65
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate with MolForge

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Related Compounds

[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexan-3-yl] hex-5-enoate
CID 11541653
[2-Acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-4-phenylmethoxyoxolan-3-yl] acetate
CID 67359153
[2-Acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(fluoromethyl)oxolan-3-yl] acetate
CID 123862156
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(fluoromethyl)oxolan-3-yl] acetate
CID 140772737
[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl] acetate
CID 141463019
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl] acetate
CID 173625483
(2R,3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-3-ol
CID 10874560
tert-butyl-[2-[(2S,4S)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]ethoxy]-diphenylsilane
CID 14164739
[6-(6-Allyl-4-methoxymethoxy-tetrahydro-pyran-2-yl)-3-methoxy-5-methyl-1-propyl-hexyloxy]-tert-butyl-diphenyl-silane
CID 46844933
(5R,8R,10R)-10-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8-[(2S)-5-methoxy-2-methyloxolan-2-yl]-1,3,9-trioxaspiro[4.5]decan-2-one
CID 53360794
CID 101262502
CID 101262502
tert-butyl-[(2S,3S,4R)-5-(1,3-dioxolan-2-yl)-4-methoxy-3-(methoxymethoxy)-4-methylpentan-2-yl]oxy-diphenylsilane
CID 134863667

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate?
The IUPAC name of [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate (CID 10604334) is [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate is CCOC(C)O[C@H]([C@H]1COC2(CCCCC2)C1)[C@H](OC(C)=O)[C@@H](OC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate?
The InChIKey is XKKBVRKZPQLPDN-ZLIYQCPFSA-N. The full InChI is InChI=1S/C38H58O7Si/c1-9-41-30(4)45-35(31-25-38(42-27-31)23-17-12-18-24-38)36(44-29(3)39)34(40-8)28(2)26-43-46(37(5,6)7,32-19-13-10-14-20-32)33-21-15-11-16-22-33/h10-11,13-16,19-22,28,30-31,34-36H,9,12,17-18,23-27H2,1-8H3/t28-,30?,31+,34-,35+,36+/m0/s1.
What are the key properties of [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate?
[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate has a molecular weight of 654.96 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1-ethoxyethoxy)-3-methoxy-4-methyl-1-[(3R)-1-oxaspiro[4.5]decan-3-yl]pentan-2-yl] acetate is sourced from PubChem (CID 10604334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).