3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate

C14H24O7 — CID 134517824

IUPAC3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
SMILESCC(C)=CCOC(=O)C(C)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O7/c1-7(2)4-5-20-14(19)8(3)13-12(18)11(17)10(16)9(6-15)21-13/h4,8-13,15-18H,5-6H2,1-3H3/t8?,9-,10+,11+,12-,13?/m1/s1
InChIKeyVPBLTIYCEBKDRP-NREUHGNKSA-N
MW304.34 g/mol
LogP-1.03
Rot. Bonds5

About 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate

3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate (PubChem CID 134517824) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
PubChem CID134517824
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
SMILESCC(C)=CCOC(=O)C(C)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O7/c1-7(2)4-5-20-14(19)8(3)13-12(18)11(17)10(16)9(6-15)21-13/h4,8-13,15-18H,5-6H2,1-3H3/t8?,9-,10+,11+,12-,13?/m1/s1
InChIKeyVPBLTIYCEBKDRP-NREUHGNKSA-N
XLogP-1.03
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517608
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 142588207
2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propanoic acid
CID 134518075
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 145183079
[(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol
CID 10559882
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The IUPAC name of 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate (CID 134517824) is 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate is CC(C)=CCOC(=O)C(C)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The InChIKey is VPBLTIYCEBKDRP-NREUHGNKSA-N. The full InChI is InChI=1S/C14H24O7/c1-7(2)4-5-20-14(19)8(3)13-12(18)11(17)10(16)9(6-15)21-13/h4,8-13,15-18H,5-6H2,1-3H3/t8?,9-,10+,11+,12-,13?/m1/s1.
What are the key properties of 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate has a molecular weight of 304.34 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 134517824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).