methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate

C21H36O9 — CID 24862395

IUPACmethyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
SMILESC=CC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C[C@H](CC(=O)OC)O1
InChIInChI=1S/C21H36O9/c1-6-7-13(22)8-14-9-15(10-16(29-14)11-18(23)25-3)30-21-20(27-5)19(26-4)17(24-2)12-28-21/h6,13-17,19-22H,1,7-12H2,2-5H3/t13-,14-,15+,16-,17-,19+,20-,21+/m1/s1
InChIKeyPVVYBHXDHRSRPN-UVSIJDHLSA-N
MW432.51 g/mol
LogP1.21
Rot. Bonds11

About methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate

methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate (PubChem CID 24862395) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
PubChem CID24862395
Molecular FormulaC21H36O9
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Namemethyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
SMILESC=CC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C[C@H](CC(=O)OC)O1
InChIInChI=1S/C21H36O9/c1-6-7-13(22)8-14-9-15(10-16(29-14)11-18(23)25-3)30-21-20(27-5)19(26-4)17(24-2)12-28-21/h6,13-17,19-22H,1,7-12H2,2-5H3/t13-,14-,15+,16-,17-,19+,20-,21+/m1/s1
InChIKeyPVVYBHXDHRSRPN-UVSIJDHLSA-N
XLogP1.21
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate (CID 24862395) is methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate is C=CC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C[C@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate?
The InChIKey is PVVYBHXDHRSRPN-UVSIJDHLSA-N. The full InChI is InChI=1S/C21H36O9/c1-6-7-13(22)8-14-9-15(10-16(29-14)11-18(23)25-3)30-21-20(27-5)19(26-4)17(24-2)12-28-21/h6,13-17,19-22H,1,7-12H2,2-5H3/t13-,14-,15+,16-,17-,19+,20-,21+/m1/s1.
What are the key properties of methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate?
methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate has a molecular weight of 432.51 g/mol, XLogP of 1.21, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S,6R)-6-[(2R)-2-hydroxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate is sourced from PubChem (CID 24862395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).