[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C16H24O8 — CID 44584472

IUPAC[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O8/c1-4-5-6-11(22-9(2)17)14(20)15(21)16-12(23-10(3)18)7-8-13(19)24-16/h7-8,11-12,14-16,20-21H,4-6H2,1-3H3/t11-,12-,14+,15-,16+/m0/s1
InChIKeyORQWRPPDEKYPHP-LZNONINNSA-N
MW344.36 g/mol
LogP0.24
Rot. Bonds8

About [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 44584472) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID44584472
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O8/c1-4-5-6-11(22-9(2)17)14(20)15(21)16-12(23-10(3)18)7-8-13(19)24-16/h7-8,11-12,14-16,20-21H,4-6H2,1-3H3/t11-,12-,14+,15-,16+/m0/s1
InChIKeyORQWRPPDEKYPHP-LZNONINNSA-N
XLogP0.24
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

13,17-epoxy-16-hydroxy macrolactin A
CID 56649386
CID 9796728
CID 9796728
(2S)-2-((1S)-1-hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one
CID 182201
Osmundalin
CID 5249536
15,17-epoxy-16-hydroxy macrolactin A
CID 56925801
Gageomacrolactin 1
CID 71583780
(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11260552
Cryptocaryol B
CID 54582082
Cryptocaryol D
CID 54583047
Cryptocaryol E
CID 54585961
Cryptocaryol A
CID 54586900
Cryptocaryol C
CID 54586934

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 44584472) is [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is ORQWRPPDEKYPHP-LZNONINNSA-N. The full InChI is InChI=1S/C16H24O8/c1-4-5-6-11(22-9(2)17)14(20)15(21)16-12(23-10(3)18)7-8-13(19)24-16/h7-8,11-12,14-16,20-21H,4-6H2,1-3H3/t11-,12-,14+,15-,16+/m0/s1.
What are the key properties of [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 344.36 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 44584472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).