2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one

C16H24O8 — CID 54587609

IUPAC2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
SMILESCC(C)=CC1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1
InChIInChI=1S/C16H24O8/c1-8(2)5-10-4-3-9(15(21)23-10)7-22-16-14(20)13(19)12(18)11(6-17)24-16/h3,5,10-14,16-20H,4,6-7H2,1-2H3/t10?,11-,12-,13+,14-,16-/m1/s1
InChIKeyMKXVLYPJBLBGIO-LQPVRJLZSA-N
MW344.36 g/mol
LogP-0.99
Rot. Bonds5

About 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one

2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one (PubChem CID 54587609) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
PubChem CID54587609
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
SMILESCC(C)=CC1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1
InChIInChI=1S/C16H24O8/c1-8(2)5-10-4-3-9(15(21)23-10)7-22-16-14(20)13(19)12(18)11(6-17)24-16/h3,5,10-14,16-20H,4,6-7H2,1-2H3/t10?,11-,12-,13+,14-,16-/m1/s1
InChIKeyMKXVLYPJBLBGIO-LQPVRJLZSA-N
XLogP-0.99
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one (CID 54587609) is 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one is CC(C)=CC1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1.
What is the InChIKey of 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one?
The InChIKey is MKXVLYPJBLBGIO-LQPVRJLZSA-N. The full InChI is InChI=1S/C16H24O8/c1-8(2)5-10-4-3-9(15(21)23-10)7-22-16-14(20)13(19)12(18)11(6-17)24-16/h3,5,10-14,16-20H,4,6-7H2,1-2H3/t10?,11-,12-,13+,14-,16-/m1/s1.
What are the key properties of 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one?
2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one has a molecular weight of 344.36 g/mol, XLogP of -0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 54587609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).