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

C23H36O6 — CID 11361830

IUPACethyl (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
SMILESCCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC/C(C)=C/CCC#CCO)O1
InChIInChI=1S/C23H36O6/c1-6-27-22(25)19(3)15-20-16-23(4,28-17-26-5)21(29-20)13-12-18(2)11-9-7-8-10-14-24/h11,15,20-21,24H,6-7,9,12-14,16-17H2,1-5H3/b18-11+,19-15+/t20-,21+,23-/m1/s1
InChIKeyBYMMYPXQTOJZOK-FUBSOAOJSA-N
MW408.54 g/mol
LogP3.53
Rot. Bonds11

About 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

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 (PubChem CID 11361830) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11361830
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC/C(C)=C/CCC#CCO)O1
InChIInChI=1S/C23H36O6/c1-6-27-22(25)19(3)15-20-16-23(4,28-17-26-5)21(29-20)13-12-18(2)11-9-7-8-10-14-24/h11,15,20-21,24H,6-7,9,12-14,16-17H2,1-5H3/b18-11+,19-15+/t20-,21+,23-/m1/s1
InChIKeyBYMMYPXQTOJZOK-FUBSOAOJSA-N
XLogP3.53
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,5Z,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 11268895
ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 134918884
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
CID 11336684
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90835673
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
ethyl (E)-3-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(3S,4S)-3,4,9-trihydroxy-3-methylnon-7-ynyl]oxolan-2-yl]-2-methylprop-2-enoate
CID 11259288
(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
CID 11359710
ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
CID 14780922
prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate
CID 24805382
(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one
CID 50942425
ethyl (Z)-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 101056949
ethyl (Z)-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 101056951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC/C(C)=C/CCC#CCO)O1.
What is the InChIKey of 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?
The InChIKey is BYMMYPXQTOJZOK-FUBSOAOJSA-N. The full InChI is InChI=1S/C23H36O6/c1-6-27-22(25)19(3)15-20-16-23(4,28-17-26-5)21(29-20)13-12-18(2)11-9-7-8-10-14-24/h11,15,20-21,24H,6-7,9,12-14,16-17H2,1-5H3/b18-11+,19-15+/t20-,21+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.54 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11361830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).