ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate

C28H48O7Si — CID 178184630

IUPACethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O[Si](CC)(CC)CC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C28H48O7Si/c1-5-30-24(29)16-15-22-25(34-28(32-22)19-13-10-14-20-28)26(35-36(6-2,7-3)8-4)23-21-31-27(33-23)17-11-9-12-18-27/h15-16,22-23,25-26H,5-14,17-21H2,1-4H3/b16-15+/t22-,23+,25-,26-/m0/s1
InChIKeyPQBLSTFKAGYMMV-JSBAKAAPSA-N
MW524.77 g/mol
LogP6.02
Rot. Bonds10

About ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate (PubChem CID 178184630) has the molecular formula C28H48O7Si and a molecular weight of 524.77 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
PubChem CID178184630
Molecular FormulaC28H48O7Si
Molecular Weight524.77 g/mol
Exact Mass524.32
IUPAC Nameethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O[Si](CC)(CC)CC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C28H48O7Si/c1-5-30-24(29)16-15-22-25(34-28(32-22)19-13-10-14-20-28)26(35-36(6-2,7-3)8-4)23-21-31-27(33-23)17-11-9-12-18-27/h15-16,22-23,25-26H,5-14,17-21H2,1-4H3/b16-15+/t22-,23+,25-,26-/m0/s1
InChIKeyPQBLSTFKAGYMMV-JSBAKAAPSA-N
XLogP6.02
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 135067287
ethyl (E)-3-[(2R,3S)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate
CID 164674989
(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol
CID 178184627
ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
CID 178184632
2,2-Dimethyl-1,3-dioxolane-4-acrylic acid, 5-(2-t-butyldimethylsilyloxy)propyl-, methyl ester
CID 5368157
ethyl (E)-3-[(2R,3S)-3-[(2S,3S)-3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate
CID 173835882
methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10599429
ethyl (E)-3-[(4S,5S)-5-[(2S,3R,4S,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-triethylsilyloxyoxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10792420
ethyl (E,4S,5S)-4,5-bis(methoxymethoxy)-5-[(2S,3R,4S,5R)-4-(methoxymethoxy)-5-(methoxymethyl)-3-triethylsilyloxyoxolan-2-yl]pent-2-enoate
CID 10816533
methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10950578
(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
CID 10973414
(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one
CID 11004479

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate (CID 178184630) is ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O[Si](CC)(CC)CC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate?
The InChIKey is PQBLSTFKAGYMMV-JSBAKAAPSA-N. The full InChI is InChI=1S/C28H48O7Si/c1-5-30-24(29)16-15-22-25(34-28(32-22)19-13-10-14-20-28)26(35-36(6-2,7-3)8-4)23-21-31-27(33-23)17-11-9-12-18-27/h15-16,22-23,25-26H,5-14,17-21H2,1-4H3/b16-15+/t22-,23+,25-,26-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate has a molecular weight of 524.77 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate is sourced from PubChem (CID 178184630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).