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

C23H38O8 — CID 11259288

IUPACethyl (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
SMILESCCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC[C@](C)(O)[C@@H](O)CCC#CCO)O1
InChIInChI=1S/C23H38O8/c1-6-29-21(26)17(2)14-18-15-23(4,30-16-28-5)20(31-18)11-12-22(3,27)19(25)10-8-7-9-13-24/h14,18-20,24-25,27H,6,8,10-13,15-16H2,1-5H3/b17-14+/t18-,19+,20+,22+,23-/m1/s1
InChIKeyGOAQDEKJCVCKEH-QWFUBMEXSA-N
MW442.55 g/mol
LogP1.70
Rot. Bonds12

About 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

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 (PubChem CID 11259288) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11259288
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC[C@](C)(O)[C@@H](O)CCC#CCO)O1
InChIInChI=1S/C23H38O8/c1-6-29-21(26)17(2)14-18-15-23(4,30-16-28-5)20(31-18)11-12-22(3,27)19(25)10-8-7-9-13-24/h14,18-20,24-25,27H,6,8,10-13,15-16H2,1-5H3/b17-14+/t18-,19+,20+,22+,23-/m1/s1
InChIKeyGOAQDEKJCVCKEH-QWFUBMEXSA-N
XLogP1.70
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.70
H-Bond Donors ≤ 53
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)-4-(methoxymethoxy)-4-methyl-5-[(3S,4S)-3,4,9-trihydroxy-3-methylnon-7-ynyl]oxolan-2-yl]-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

20-Methoxy-Fijianolide A
CID 56649407
Urceolide
CID 71694462
6-O-Oleuropeoylsucrose
CID 131752310
(E)-4-[(2R,4R,5R,6R)-6-ethyl-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(1R,2S,3E,5S,6R,9E,11E,13R,14S,15S)-2-hydroxy-5-methoxy-1,9,11,13,15-pentamethyl-8-oxo-7,17-dioxabicyclo[12.2.1]heptadeca-3,9,11-trien-6-yl]pentan-2-yl]-5-methyloxan-4-yl]oxy-4-oxobut-2-enoic acid
CID 156010022
fijianolide H
CID 16757057
fijianolide I
CID 16757152
(1R,4R,7S,11E,15R,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
CID 137656629
Desertomycin B
CID 74041623
[(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
(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 101138868
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C)=C/[C@@H]1C[C@@](C)(OCOC)[C@H](CC[C@](C)(O)[C@@H](O)CCC#CCO)O1.
What is the InChIKey of 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?
The InChIKey is GOAQDEKJCVCKEH-QWFUBMEXSA-N. The full InChI is InChI=1S/C23H38O8/c1-6-29-21(26)17(2)14-18-15-23(4,30-16-28-5)20(31-18)11-12-22(3,27)19(25)10-8-7-9-13-24/h14,18-20,24-25,27H,6,8,10-13,15-16H2,1-5H3/b17-14+/t18-,19+,20+,22+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.55 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11259288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).