methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate

C13H22O7 — CID 54096678

IUPACmethyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate
SMILESC=CCO[C@@](CC=C)(C(=O)OC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H22O7/c1-4-6-13(12(18)19-3,20-7-5-2)11(17)10(16)9(15)8-14/h4-5,9-11,14-17H,1-2,6-8H2,3H3/t9-,10-,11+,13-/m1/s1
InChIKeyMXPFDZLWEHACKS-HNCHTBHHSA-N
MW290.31 g/mol
LogP-1.25
Rot. Bonds10

About methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate

methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate (PubChem CID 54096678) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate
PubChem CID54096678
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namemethyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate
SMILESC=CCO[C@@](CC=C)(C(=O)OC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H22O7/c1-4-6-13(12(18)19-3,20-7-5-2)11(17)10(16)9(15)8-14/h4-5,9-11,14-17H,1-2,6-8H2,3H3/t9-,10-,11+,13-/m1/s1
InChIKeyMXPFDZLWEHACKS-HNCHTBHHSA-N
XLogP-1.25
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate?
The IUPAC name of methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate (CID 54096678) is methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate.
What is the SMILES notation for methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate?
The canonical SMILES for methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate is C=CCO[C@@](CC=C)(C(=O)OC)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate?
The InChIKey is MXPFDZLWEHACKS-HNCHTBHHSA-N. The full InChI is InChI=1S/C13H22O7/c1-4-6-13(12(18)19-3,20-7-5-2)11(17)10(16)9(15)8-14/h4-5,9-11,14-17H,1-2,6-8H2,3H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate?
methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate has a molecular weight of 290.31 g/mol, XLogP of -1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate is sourced from PubChem (CID 54096678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).