[(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate

C16H24O7 — CID 11255915

IUPAC[(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate
SMILESCC(=O)O[C@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)C[C@H](C)OC(C)=O
InChIInChI=1S/C16H24O7/c1-9(20-10(2)17)4-12(21-11(3)18)5-13-6-14-7-15(22-13)8-16(19)23-14/h9,12-15H,4-8H2,1-3H3/t9-,12-,13-,14-,15+/m0/s1
InChIKeySIOICFAJWBHYRA-XOKYVNOHSA-N
MW328.36 g/mol
LogP1.51
Rot. Bonds6

About [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate

[(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate (PubChem CID 11255915) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate
PubChem CID11255915
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name[(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate
SMILESCC(=O)O[C@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)C[C@H](C)OC(C)=O
InChIInChI=1S/C16H24O7/c1-9(20-10(2)17)4-12(21-11(3)18)5-13-6-14-7-15(22-13)8-16(19)23-14/h9,12-15H,4-8H2,1-3H3/t9-,12-,13-,14-,15+/m0/s1
InChIKeySIOICFAJWBHYRA-XOKYVNOHSA-N
XLogP1.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate with MolForge

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Related Compounds

(1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 122178740
(1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 122178741
Passifloricin C
CID 10553462
Passifloricin B
CID 10575881
(1S,5R,7S)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 10725596
Cryptocaryolone
CID 11265046
Cryptocaryolone diacetate
CID 11771797
CID 101865677
CID 101865677
Polyrhacitide B
CID 101865678
(4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one
CID 162864242
[(2R,4R)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate
CID 162957292
[(2R,4S,6S)-4,6-dihydroxy-1-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]henicosan-2-yl] acetate
CID 163037230

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate?
The IUPAC name of [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate (CID 11255915) is [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate.
What is the SMILES notation for [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate?
The canonical SMILES for [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate is CC(=O)O[C@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)C[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate?
The InChIKey is SIOICFAJWBHYRA-XOKYVNOHSA-N. The full InChI is InChI=1S/C16H24O7/c1-9(20-10(2)17)4-12(21-11(3)18)5-13-6-14-7-15(22-13)8-16(19)23-14/h9,12-15H,4-8H2,1-3H3/t9-,12-,13-,14-,15+/m0/s1.
What are the key properties of [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate?
[(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate has a molecular weight of 328.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate is sourced from PubChem (CID 11255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).