prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate

C10H16O7 — CID 53387863

IUPACprop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate
SMILESC=CCOC(=O)[13CH2][13C@H]1O[13C@@H](O)[13C@H](O)[13C@@H](O)[13C@@H]1O
InChIInChI=1S/C10H16O7/c1-2-3-16-6(11)4-5-7(12)8(13)9(14)10(15)17-5/h2,5,7-10,12-15H,1,3-4H2/t5-,7-,8+,9-,10-/m1/s1/i4+1,5+1,7+1,8+1,9+1,10+1
InChIKeyVYDVSGAWAUZCDX-JNSYLNHESA-N
MW254.19 g/mol
LogP-2.09
Rot. Bonds4

About prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate

prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate (PubChem CID 53387863) has the molecular formula C10H16O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate
PubChem CID53387863
Molecular FormulaC10H16O7
Molecular Weight254.19 g/mol
Exact Mass254.11
IUPAC Nameprop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate
SMILESC=CCOC(=O)[13CH2][13C@H]1O[13C@@H](O)[13C@H](O)[13C@@H](O)[13C@@H]1O
InChIInChI=1S/C10H16O7/c1-2-3-16-6(11)4-5-7(12)8(13)9(14)10(15)17-5/h2,5,7-10,12-15H,1,3-4H2/t5-,7-,8+,9-,10-/m1/s1/i4+1,5+1,7+1,8+1,9+1,10+1
InChIKeyVYDVSGAWAUZCDX-JNSYLNHESA-N
XLogP-2.09
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 5-2.09
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 prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate (CID 53387863) is prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate is C=CCOC(=O)[13CH2][13C@H]1O[13C@@H](O)[13C@H](O)[13C@@H](O)[13C@@H]1O.
What is the InChIKey of prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate?
The InChIKey is VYDVSGAWAUZCDX-JNSYLNHESA-N. The full InChI is InChI=1S/C10H16O7/c1-2-3-16-6(11)4-5-7(12)8(13)9(14)10(15)17-5/h2,5,7-10,12-15H,1,3-4H2/t5-,7-,8+,9-,10-/m1/s1/i4+1,5+1,7+1,8+1,9+1,10+1.
What are the key properties of prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate?
prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate has a molecular weight of 254.19 g/mol, XLogP of -2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate is sourced from PubChem (CID 53387863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).