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

C17H26F2O6 — CID 132603406

IUPACmethyl (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
SMILESC=CC(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)C1(F)F
InChIInChI=1S/C17H26F2O6/c1-6-15(3,4)17(23)16(18,19)11(8-14(22)24-5)7-12(25-17)9-13(21)10(2)20/h6,8,10,12-13,20-21,23H,1,7,9H2,2-5H3/b11-8+/t10-,12+,13-,17+/m1/s1
InChIKeyLVDPHAUZXHQOCB-TYGRKBDXSA-N
MW364.39 g/mol
LogP1.54
Rot. Bonds6

About 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

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 (PubChem CID 132603406) has the molecular formula C17H26F2O6 and a molecular weight of 364.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID132603406
Molecular FormulaC17H26F2O6
Molecular Weight364.39 g/mol
Exact Mass364.17
IUPAC Namemethyl (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
SMILESC=CC(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)C1(F)F
InChIInChI=1S/C17H26F2O6/c1-6-15(3,4)17(23)16(18,19)11(8-14(22)24-5)7-12(25-17)9-13(21)10(2)20/h6,8,10,12-13,20-21,23H,1,7,9H2,2-5H3/b11-8+/t10-,12+,13-,17+/m1/s1
InChIKeyLVDPHAUZXHQOCB-TYGRKBDXSA-N
XLogP1.54
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one
CID 46180342
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
methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium
CID 135018101
(2R)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one
CID 46180275
[(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
[(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 58932875
CID 58932875
[(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate
CID 59116782
(1S,3E,7S,9S,11S,14R,15R)-11,13,14-trihydroxy-7-[(Z)-4-(hydroxymethyl)hex-2-en-2-yl]-9,15-dimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadec-3-en-5-one
CID 60127729
methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate
CID 71019354
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 89013818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C)(C)[C@]1(O)O[C@H](C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)C1(F)F.
What is the InChIKey of 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?
The InChIKey is LVDPHAUZXHQOCB-TYGRKBDXSA-N. The full InChI is InChI=1S/C17H26F2O6/c1-6-15(3,4)17(23)16(18,19)11(8-14(22)24-5)7-12(25-17)9-13(21)10(2)20/h6,8,10,12-13,20-21,23H,1,7,9H2,2-5H3/b11-8+/t10-,12+,13-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 364.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132603406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).