2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione

C20H32O14 — CID 140557629

IUPAC2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione
SMILESC=CC(CCCC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32O14/c1-2-8(16(28)20(32)18(30)15(27)13(25)10(7-22)34-20)4-3-5-11(23)19(31)17(29)14(26)12(24)9(6-21)33-19/h2,8-10,12-15,17-18,21-22,24-27,29-32H,1,3-7H2/t8?,9-,10-,12-,13-,14+,15+,17-,18-,19?,20?/m1/s1
InChIKeyVVBXWAGMFMQKSC-PMBIDMJBSA-N
MW496.46 g/mol
LogP-5.58
Rot. Bonds10

About 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione

2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione (PubChem CID 140557629) has the molecular formula C20H32O14 and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione.

Molecular Properties

Compound Name2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione
PubChem CID140557629
Molecular FormulaC20H32O14
Molecular Weight496.46 g/mol
Exact Mass496.18
IUPAC Name2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione
SMILESC=CC(CCCC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32O14/c1-2-8(16(28)20(32)18(30)15(27)13(25)10(7-22)34-20)4-3-5-11(23)19(31)17(29)14(26)12(24)9(6-21)33-19/h2,8-10,12-15,17-18,21-22,24-27,29-32H,1,3-7H2/t8?,9-,10-,12-,13-,14+,15+,17-,18-,19?,20?/m1/s1
InChIKeyVVBXWAGMFMQKSC-PMBIDMJBSA-N
XLogP-5.58
TPSA254.90 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.46
LogP ≤ 5-5.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Monogalactosyldilinolenoyl-glycerol
CID 129726759
(2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one
CID 126476622
1,2-Dilinolenoyl-3-galactopyranosylglycerol
CID 129716270
Galactopyranosyldilinolenoylglycerol
CID 129730624
Hexyl linoleoyl xyloside
CID 129829838
1,2-Dilinolenoyl-3-galactosylglycerol
CID 129848028
Dilinolenoyl-galactopyranosyl-glycerol
CID 129853167
1-Linolenoyl-2-palmitoyl-3-galactosylglycerol
CID 133053611
(9E,12E,15E)-1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[1,2,3-trihydroxy-1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]oxan-3-yl]octadeca-9,12,15-trien-1-one
CID 176469678
(9E,12E)-1-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]-2-(1,2,3-trihydroxypropyl)oxan-4-yl]octadeca-9,12-dien-1-one
CID 176469680
1,2-Dilinolenoyl-digalactosylglycerol
CID 176469681
1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one
CID 54285921

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione?
The IUPAC name of 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione (CID 140557629) is 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione.
What is the SMILES notation for 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione?
The canonical SMILES for 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione is C=CC(CCCC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione?
The InChIKey is VVBXWAGMFMQKSC-PMBIDMJBSA-N. The full InChI is InChI=1S/C20H32O14/c1-2-8(16(28)20(32)18(30)15(27)13(25)10(7-22)34-20)4-3-5-11(23)19(31)17(29)14(26)12(24)9(6-21)33-19/h2,8-10,12-15,17-18,21-22,24-27,29-32H,1,3-7H2/t8?,9-,10-,12-,13-,14+,15+,17-,18-,19?,20?/m1/s1.
What are the key properties of 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione?
2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione has a molecular weight of 496.46 g/mol, XLogP of -5.58, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione is sourced from PubChem (CID 140557629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).