but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C10H18O7 — CID 139898583

IUPACbut-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESC=CCCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H18O7/c1-2-3-4-17-10(16)9(15)8(14)7(13)6(12)5-11/h2,6-9,11-15H,1,3-5H2/t6-,7-,8+,9-/m1/s1
InChIKeyDDOSMTFRZANJKE-LURQLKTLSA-N
MW250.25 g/mol
LogP-2.46
Rot. Bonds8

About but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 139898583) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Namebut-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID139898583
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Namebut-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESC=CCCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H18O7/c1-2-3-4-17-10(16)9(15)8(14)7(13)6(12)5-11/h2,6-9,11-15H,1,3-5H2/t6-,7-,8+,9-/m1/s1
InChIKeyDDOSMTFRZANJKE-LURQLKTLSA-N
XLogP-2.46
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 87421564
hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898577
[(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
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one
CID 140898265
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate
CID 88920063

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 139898583) is but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is C=CCCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is DDOSMTFRZANJKE-LURQLKTLSA-N. The full InChI is InChI=1S/C10H18O7/c1-2-3-4-17-10(16)9(15)8(14)7(13)6(12)5-11/h2,6-9,11-15H,1,3-5H2/t6-,7-,8+,9-/m1/s1.
What are the key properties of but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 250.25 g/mol, XLogP of -2.46, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 139898583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).