ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate

C34H55F5O12 — CID 164574900

IUPACethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate
SMILESC/C=C(\C)CCOC1OC(CO)C(O)C(O)[C@H]1O.C=C.CC.CCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H23F5O6.C12H22O6.C2H6.C2H4/c1-2-4-25-6-8-27-10-11-28-9-7-26-5-3-12(24)29-18-16(22)14(20)13(19)15(21)17(18)23;1-3-7(2)4-5-17-12-11(16)10(15)9(14)8(6-13)18-12;2*1-2/h2-11H2,1H3;3,8-16H,4-6H2,1-2H3;1-2H3;1-2H2/b;7-3+;;/t;8?,9?,10?,11-,12?;;/m.1../s1
InChIKeyUPGKHNMENYUENS-IYSXOZIUSA-N
MW750.79 g/mol
LogP4.14
Rot. Bonds20

About ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate

ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate (PubChem CID 164574900) has the molecular formula C34H55F5O12 and a molecular weight of 750.79 g/mol. Its IUPAC name is ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nameethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate
PubChem CID164574900
Molecular FormulaC34H55F5O12
Molecular Weight750.79 g/mol
Exact Mass750.36
IUPAC Nameethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate
SMILESC/C=C(\C)CCOC1OC(CO)C(O)C(O)[C@H]1O.C=C.CC.CCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H23F5O6.C12H22O6.C2H6.C2H4/c1-2-4-25-6-8-27-10-11-28-9-7-26-5-3-12(24)29-18-16(22)14(20)13(19)15(21)17(18)23;1-3-7(2)4-5-17-12-11(16)10(15)9(14)8(6-13)18-12;2*1-2/h2-11H2,1H3;3,8-16H,4-6H2,1-2H3;1-2H3;1-2H2/b;7-3+;;/t;8?,9?,10?,11-,12?;;/m.1../s1
InChIKeyUPGKHNMENYUENS-IYSXOZIUSA-N
XLogP4.14
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.79
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol
CID 169209714
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol
CID 118887899
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
(2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate
CID 174034286
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3R,4R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 168749945
3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 130250957
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
[(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate
CID 118900712
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] butanoate
CID 163064487
N-[2-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentacosanamide
CID 71571685
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate?
The IUPAC name of ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate (CID 164574900) is ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate.
What is the SMILES notation for ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate?
The canonical SMILES for ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate is C/C=C(\C)CCOC1OC(CO)C(O)C(O)[C@H]1O.C=C.CC.CCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate?
The InChIKey is UPGKHNMENYUENS-IYSXOZIUSA-N. The full InChI is InChI=1S/C18H23F5O6.C12H22O6.C2H6.C2H4/c1-2-4-25-6-8-27-10-11-28-9-7-26-5-3-12(24)29-18-16(22)14(20)13(19)15(21)17(18)23;1-3-7(2)4-5-17-12-11(16)10(15)9(14)8(6-13)18-12;2*1-2/h2-11H2,1H3;3,8-16H,4-6H2,1-2H3;1-2H3;1-2H2/b;7-3+;;/t;8?,9?,10?,11-,12?;;/m.1../s1.
What are the key properties of ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate?
ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate has a molecular weight of 750.79 g/mol, XLogP of 4.14, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(5R)-2-(hydroxymethyl)-6-[(E)-3-methylpent-3-enoxy]oxane-3,4,5-triol;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 164574900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).