(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane

C21H38O4 — CID 46855104

IUPAC(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane
SMILESC=C[C@H]1O[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)C[C@@H](OCOC)[C@@H]1CC
InChIInChI=1S/C21H38O4/c1-8-11-12-15(4)21(23-7)16(5)19-13-20(24-14-22-6)17(9-2)18(10-3)25-19/h8,10-11,15-21H,3,9,12-14H2,1-2,4-7H3/b11-8+/t15-,16-,17+,18+,19+,20+,21+/m0/s1
InChIKeyAZQXIGBPGYQCPT-YFFJAFONSA-N
MW354.53 g/mol
LogP4.60
Rot. Bonds11

About (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane

(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane (PubChem CID 46855104) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane.

Molecular Properties

Compound Name(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane
PubChem CID46855104
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane
SMILESC=C[C@H]1O[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)C[C@@H](OCOC)[C@@H]1CC
InChIInChI=1S/C21H38O4/c1-8-11-12-15(4)21(23-7)16(5)19-13-20(24-14-22-6)17(9-2)18(10-3)25-19/h8,10-11,15-21H,3,9,12-14H2,1-2,4-7H3/b11-8+/t15-,16-,17+,18+,19+,20+,21+/m0/s1
InChIKeyAZQXIGBPGYQCPT-YFFJAFONSA-N
XLogP4.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane with MolForge

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Launch Full Analysis

Related Compounds

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CID 131751899
2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
CID 23629186
(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol
CID 134974363
(E)-3-methoxy-6-(6-methoxy-3,6-dimethyloxan-2-yl)-2,4-dimethylhept-5-en-1-ol
CID 134974810
(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol
CID 134982262
[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
CID 135015378
2-[(Z)-6-[(3R,6R)-6-methoxy-2,3-dimethylcyclohexen-1-yl]hex-3-enoxy]oxane
CID 135050594
(6E,8E,10R)-1,1-diethoxy-5-(methoxymethoxy)-10-methylhexadeca-6,8-diene
CID 166444574
6-Nonylcyclohex-2-en-1-yl beta-D-glucopyranoside
CID 165349226
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,6S)-6-nonylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
CID 162937063
4-Methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane
CID 22924793
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CID 57679898

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane?
The IUPAC name of (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane (CID 46855104) is (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane.
What is the SMILES notation for (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane?
The canonical SMILES for (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane is C=C[C@H]1O[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)C[C@@H](OCOC)[C@@H]1CC.
What is the InChIKey of (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane?
The InChIKey is AZQXIGBPGYQCPT-YFFJAFONSA-N. The full InChI is InChI=1S/C21H38O4/c1-8-11-12-15(4)21(23-7)16(5)19-13-20(24-14-22-6)17(9-2)18(10-3)25-19/h8,10-11,15-21H,3,9,12-14H2,1-2,4-7H3/b11-8+/t15-,16-,17+,18+,19+,20+,21+/m0/s1.
What are the key properties of (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane?
(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane has a molecular weight of 354.53 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane is sourced from PubChem (CID 46855104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).