methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate

C26H42O7 — CID 154588756

IUPACmethyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H](OC)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@@]2(C)O[C@@H]2[C@H](C)C(OC)[C@@H](C)O)O1
InChIInChI=1S/C26H42O7/c1-16(15-26(5)25(33-26)18(3)24(31-8)19(4)27)10-9-11-17(2)23-21(29-6)13-12-20(32-23)14-22(28)30-7/h9-13,16,18-21,23-25,27H,14-15H2,1-8H3/b10-9+,17-11+/t16-,18-,19-,20-,21+,23-,24?,25-,26-/m1/s1
InChIKeyVLXDBXOEYQQLST-VBIFGNLASA-N
MW466.62 g/mol
LogP3.61
Rot. Bonds12

About methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 154588756) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID154588756
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Namemethyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H](OC)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@@]2(C)O[C@@H]2[C@H](C)C(OC)[C@@H](C)O)O1
InChIInChI=1S/C26H42O7/c1-16(15-26(5)25(33-26)18(3)24(31-8)19(4)27)10-9-11-17(2)23-21(29-6)13-12-20(32-23)14-22(28)30-7/h9-13,16,18-21,23-25,27H,14-15H2,1-8H3/b10-9+,17-11+/t16-,18-,19-,20-,21+,23-,24?,25-,26-/m1/s1
InChIKeyVLXDBXOEYQQLST-VBIFGNLASA-N
XLogP3.61
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,3R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-3,6-dihydro-2H-pyran-2-yl]acetate
CID 147459743
2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid
CID 174148053
2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid
CID 162711746
2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 154929159
3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide
CID 156903446
2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen
CID 163643001
prop-2-enyl 3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propanoate
CID 163524402
1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one
CID 163653532
2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 102302669
tert-butyl-[(2S)-2,4-dimethylpent-4-enoxy]-diphenylsilane;(3S,4S)-4-methoxy-3,5-dimethylhex-1-ene;(2R,3R,4R)-3-methoxy-4-[(2R,3R)-3-methyl-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-2-ol;(E,2S,6S,7S)-7-methoxy-2,4,6,8-tetramethylnon-4-enal;methyl 2-[(2R,5S,6S)-5-methyl-6-[(2E)-penta-2,4-dien-2-yl]oxan-2-yl]acetate
CID 158941084
2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 10071727
methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 134940435

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate (CID 154588756) is methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@H]1C=C[C@H](OC)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@@]2(C)O[C@@H]2[C@H](C)C(OC)[C@@H](C)O)O1.
What is the InChIKey of methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is VLXDBXOEYQQLST-VBIFGNLASA-N. The full InChI is InChI=1S/C26H42O7/c1-16(15-26(5)25(33-26)18(3)24(31-8)19(4)27)10-9-11-17(2)23-21(29-6)13-12-20(32-23)14-22(28)30-7/h9-13,16,18-21,23-25,27H,14-15H2,1-8H3/b10-9+,17-11+/t16-,18-,19-,20-,21+,23-,24?,25-,26-/m1/s1.
What are the key properties of methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 466.62 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 154588756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).