[(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate

C21H32F2O7 — CID 132603404

IUPAC[(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate
SMILESC=CC(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)OC(=O)CCC)C/C(=C\C(=O)OC)C1(F)F
InChIInChI=1S/C21H32F2O7/c1-7-9-17(25)29-13(3)16(24)12-15-10-14(11-18(26)28-6)20(22,23)21(27,30-15)19(4,5)8-2/h8,11,13,15-16,24,27H,2,7,9-10,12H2,1,3-6H3/b14-11+/t13-,15+,16-,21+/m1/s1
InChIKeyGHYUDOOKZXNHDQ-CRPBMOMFSA-N
MW434.48 g/mol
LogP2.89
Rot. Bonds9

About [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate

[(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate (PubChem CID 132603404) has the molecular formula C21H32F2O7 and a molecular weight of 434.48 g/mol. Its IUPAC name is [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate.

Molecular Properties

Compound Name[(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate
PubChem CID132603404
Molecular FormulaC21H32F2O7
Molecular Weight434.48 g/mol
Exact Mass434.21
IUPAC Name[(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate
SMILESC=CC(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)OC(=O)CCC)C/C(=C\C(=O)OC)C1(F)F
InChIInChI=1S/C21H32F2O7/c1-7-9-17(25)29-13(3)16(24)12-15-10-14(11-18(26)28-6)20(22,23)21(27,30-15)19(4,5)8-2/h8,11,13,15-16,24,27H,2,7,9-10,12H2,1,3-6H3/b14-11+/t13-,15+,16-,21+/m1/s1
InChIKeyGHYUDOOKZXNHDQ-CRPBMOMFSA-N
XLogP2.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 59116779
[(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate
CID 102122304
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate
CID 102401629
[(2S,3S,4E,6S)-6-[(2S)-2,3-dihydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 139249744
[(1S,3R,13S,14S,15E)-13-hydroxy-3-(hydroxymethyl)-15-(2-methoxy-2-oxoethylidene)-12,12-dimethyl-5,9-dioxo-4,10,17-trioxabicyclo[11.3.1]heptadecan-14-yl] octanoate
CID 162404549
methyl (2E)-2-[(2S,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate
CID 132603406
[(2R,3R)-1-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate
CID 132603407
methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate
CID 177401803
CID 58932841
CID 58932841
[(2S,3S,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932861
[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932882
[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932884

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate?
The IUPAC name of [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate (CID 132603404) is [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate.
What is the SMILES notation for [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate?
The canonical SMILES for [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate is C=CC(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)OC(=O)CCC)C/C(=C\C(=O)OC)C1(F)F.
What is the InChIKey of [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate?
The InChIKey is GHYUDOOKZXNHDQ-CRPBMOMFSA-N. The full InChI is InChI=1S/C21H32F2O7/c1-7-9-17(25)29-13(3)16(24)12-15-10-14(11-18(26)28-6)20(22,23)21(27,30-15)19(4,5)8-2/h8,11,13,15-16,24,27H,2,7,9-10,12H2,1,3-6H3/b14-11+/t13-,15+,16-,21+/m1/s1.
What are the key properties of [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate?
[(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate has a molecular weight of 434.48 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate is sourced from PubChem (CID 132603404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).