methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate

C21H36O5 — CID 134973910

IUPACmethyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](/C=C/[C@H](C)[C@@H]2O[C@@H](C(C)OC)C[C@@H]2C)CC[C@H]1C
InChIInChI=1S/C21H36O5/c1-13-7-9-17(25-18(13)12-20(22)24-6)10-8-14(2)21-15(3)11-19(26-21)16(4)23-5/h8,10,13-19,21H,7,9,11-12H2,1-6H3/b10-8+/t13-,14+,15+,16?,17+,18+,19-,21+/m1/s1
InChIKeyLUQXXHMRPWQXQM-UXAPZCKGSA-N
MW368.51 g/mol
LogP3.75
Rot. Bonds7

About methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate

methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate (PubChem CID 134973910) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate
PubChem CID134973910
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namemethyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](/C=C/[C@H](C)[C@@H]2O[C@@H](C(C)OC)C[C@@H]2C)CC[C@H]1C
InChIInChI=1S/C21H36O5/c1-13-7-9-17(25-18(13)12-20(22)24-6)10-8-14(2)21-15(3)11-19(26-21)16(4)23-5/h8,10,13-19,21H,7,9,11-12H2,1-6H3/b10-8+/t13-,14+,15+,16?,17+,18+,19-,21+/m1/s1
InChIKeyLUQXXHMRPWQXQM-UXAPZCKGSA-N
XLogP3.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate (CID 134973910) is methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate is COC(=O)C[C@@H]1O[C@H](/C=C/[C@H](C)[C@@H]2O[C@@H](C(C)OC)C[C@@H]2C)CC[C@H]1C.
What is the InChIKey of methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate?
The InChIKey is LUQXXHMRPWQXQM-UXAPZCKGSA-N. The full InChI is InChI=1S/C21H36O5/c1-13-7-9-17(25-18(13)12-20(22)24-6)10-8-14(2)21-15(3)11-19(26-21)16(4)23-5/h8,10,13-19,21H,7,9,11-12H2,1-6H3/b10-8+/t13-,14+,15+,16?,17+,18+,19-,21+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate?
methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate has a molecular weight of 368.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate is sourced from PubChem (CID 134973910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).