ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate

C25H46O10Si — CID 10768664

IUPACethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](OCOC)[C@H](OCOC)[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C25H46O10Si/c1-9-29-20(26)14-13-18(30-16-27-7)21(31-17-28-8)23-24(35-36(10-2,11-3)12-4)22-19(33-23)15-32-25(5,6)34-22/h13-14,18-19,21-24H,9-12,15-17H2,1-8H3/b14-13+/t18-,19+,21-,22-,23-,24-/m0/s1
InChIKeyMSMRPENIDIDWKV-WHUNEMAJSA-N
MW534.72 g/mol
LogP3.39
Rot. Bonds16

About ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate

ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate (PubChem CID 10768664) has the molecular formula C25H46O10Si and a molecular weight of 534.72 g/mol. Its IUPAC name is ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate
PubChem CID10768664
Molecular FormulaC25H46O10Si
Molecular Weight534.72 g/mol
Exact Mass534.29
IUPAC Nameethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](OCOC)[C@H](OCOC)[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C25H46O10Si/c1-9-29-20(26)14-13-18(30-16-27-7)21(31-17-28-8)23-24(35-36(10-2,11-3)12-4)22-19(33-23)15-32-25(5,6)34-22/h13-14,18-19,21-24H,9-12,15-17H2,1-8H3/b14-13+/t18-,19+,21-,22-,23-,24-/m0/s1
InChIKeyMSMRPENIDIDWKV-WHUNEMAJSA-N
XLogP3.39
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate with MolForge

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Related Compounds

ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
(2E,5S,7S,8E,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946978
(2E,5S,7S,8Z,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946986
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
CID 134832550
(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-2,3-dihydropyran-6-one
CID 134973226
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate?
The IUPAC name of ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate (CID 10768664) is ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate?
The canonical SMILES for ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate is CCOC(=O)/C=C/[C@H](OCOC)[C@H](OCOC)[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate?
The InChIKey is MSMRPENIDIDWKV-WHUNEMAJSA-N. The full InChI is InChI=1S/C25H46O10Si/c1-9-29-20(26)14-13-18(30-16-27-7)21(31-17-28-8)23-24(35-36(10-2,11-3)12-4)22-19(33-23)15-32-25(5,6)34-22/h13-14,18-19,21-24H,9-12,15-17H2,1-8H3/b14-13+/t18-,19+,21-,22-,23-,24-/m0/s1.
What are the key properties of ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate?
ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate has a molecular weight of 534.72 g/mol, XLogP of 3.39, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate is sourced from PubChem (CID 10768664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).