ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate

C26H42O8 — CID 11248680

IUPACethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC[C@]2(C)OC(C)(C)O[C@H]2CCC#CCO)O1
InChIInChI=1S/C26H42O8/c1-8-30-23(28)19(2)16-20-17-26(6,31-18-29-7)21(32-20)13-14-25(5)22(12-10-9-11-15-27)33-24(3,4)34-25/h16,20-22,27H,8,10,12-15,17-18H2,1-7H3/b19-16+/t20-,21+,22+,25+,26-/m1/s1
InChIKeyUUWSQOAJBNDSBX-QVKNTCBNSA-N
MW482.61 g/mol
LogP3.50
Rot. Bonds11

About ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate

ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate (PubChem CID 11248680) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate
PubChem CID11248680
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Nameethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC[C@]2(C)OC(C)(C)O[C@H]2CCC#CCO)O1
InChIInChI=1S/C26H42O8/c1-8-30-23(28)19(2)16-20-17-26(6,31-18-29-7)21(32-20)13-14-25(5)22(12-10-9-11-15-27)33-24(3,4)34-25/h16,20-22,27H,8,10,12-15,17-18H2,1-7H3/b19-16+/t20-,21+,22+,25+,26-/m1/s1
InChIKeyUUWSQOAJBNDSBX-QVKNTCBNSA-N
XLogP3.50
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate with MolForge

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Related Compounds

[(1R,2S,3R,8S,10E,14R,15S)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] butanoate
CID 101138866
Erythronolide I
CID 101462360
[(1R,2S,3R,10Z,14R,15S)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 102010172
[(1R,2E,4R,11S,12S)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045998
[(1R,2Z,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045999
[(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163046000
briaviodiol A
CID 162893290
ethyl (E)-3-[(2S,4R,5S)-5-[(E)-9-hydroxy-3-methylnon-3-en-7-ynyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate
CID 11361830
[(1R,2S,3R,8S,10E,14R,15S)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 162894311
Pachyclavulariolide E
CID 171120915
[(1S,2R,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] butanoate
CID 10412786
[(1S,2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 10433904

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate (CID 11248680) is ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC[C@]2(C)OC(C)(C)O[C@H]2CCC#CCO)O1.
What is the InChIKey of ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate?
The InChIKey is UUWSQOAJBNDSBX-QVKNTCBNSA-N. The full InChI is InChI=1S/C26H42O8/c1-8-30-23(28)19(2)16-20-17-26(6,31-18-29-7)21(32-20)13-14-25(5)22(12-10-9-11-15-27)33-24(3,4)34-25/h16,20-22,27H,8,10,12-15,17-18H2,1-7H3/b19-16+/t20-,21+,22+,25+,26-/m1/s1.
What are the key properties of ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate has a molecular weight of 482.61 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,4R,5S)-5-[2-[(4S,5S)-5-(5-hydroxypent-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 11248680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).