hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C13H22O7 — CID 139898577

IUPAChepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESC=CCC(CC=C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H22O7/c1-3-5-8(6-4-2)20-13(19)12(18)11(17)10(16)9(15)7-14/h3-4,8-12,14-18H,1-2,5-7H2/t9-,10-,11+,12-/m1/s1
InChIKeyMKOQAWPTVWNWAQ-WISYIIOYSA-N
MW290.31 g/mol
LogP-1.51
Rot. Bonds10

About hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 139898577) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Namehepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID139898577
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namehepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESC=CCC(CC=C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H22O7/c1-3-5-8(6-4-2)20-13(19)12(18)11(17)10(16)9(15)7-14/h3-4,8-12,14-18H,1-2,5-7H2/t9-,10-,11+,12-/m1/s1
InChIKeyMKOQAWPTVWNWAQ-WISYIIOYSA-N
XLogP-1.51
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898583
[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87662702
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 139960257
(2R,3R,4R)-oct-7-ene-1,2,3,4,5-pentol
CID 134906193
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
(2R,3R,4R,5S,6R)-non-8-ene-1,2,3,4,5,6-hexol
CID 87557711
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328

Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 139898577) is hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is C=CCC(CC=C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is MKOQAWPTVWNWAQ-WISYIIOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-3-5-8(6-4-2)20-13(19)12(18)11(17)10(16)9(15)7-14/h3-4,8-12,14-18H,1-2,5-7H2/t9-,10-,11+,12-/m1/s1.
What are the key properties of hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 290.31 g/mol, XLogP of -1.51, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 139898577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).