1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one

C16H24O8 — CID 69286266

IUPAC1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESC=CCCCO[C@H]1O[C@H](C(O)C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C16H24O8/c1-5-6-7-8-23-14-16(22,11(4)19)15(21,10(3)18)13(24-14)12(20)9(2)17/h5,12-14,20-22H,1,6-8H2,2-4H3/t12?,13-,14+,15+,16+/m1/s1
InChIKeyZUMWQBHWJZGJQB-LQFWQHRQSA-N
MW344.36 g/mol
LogP-0.72
Rot. Bonds9

About 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one

1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one (PubChem CID 69286266) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one
PubChem CID69286266
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESC=CCCCO[C@H]1O[C@H](C(O)C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C16H24O8/c1-5-6-7-8-23-14-16(22,11(4)19)15(21,10(3)18)13(24-14)12(20)9(2)17/h5,12-14,20-22H,1,6-8H2,2-4H3/t12?,13-,14+,15+,16+/m1/s1
InChIKeyZUMWQBHWJZGJQB-LQFWQHRQSA-N
XLogP-0.72
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one (CID 69286266) is 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one is C=CCCCO[C@H]1O[C@H](C(O)C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one?
The InChIKey is ZUMWQBHWJZGJQB-LQFWQHRQSA-N. The full InChI is InChI=1S/C16H24O8/c1-5-6-7-8-23-14-16(22,11(4)19)15(21,10(3)18)13(24-14)12(20)9(2)17/h5,12-14,20-22H,1,6-8H2,2-4H3/t12?,13-,14+,15+,16+/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one?
1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 344.36 g/mol, XLogP of -0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 69286266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).