[(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate

C23H27NO10 — CID 153313047

IUPAC[(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@H](ON2C(=O)c3ccccc3C2=O)O[C@@H](C)[C@H]1OC(=O)CC
InChIInChI=1S/C23H27NO10/c1-5-15(25)31-18-12(4)30-23(20(33-17(27)7-3)19(18)32-16(26)6-2)34-24-21(28)13-10-8-9-11-14(13)22(24)29/h8-12,18-20,23H,5-7H2,1-4H3/t12-,18+,19+,20-,23-/m0/s1
InChIKeyBIVXGPJWLZHRRF-KQXHHIROSA-N
MW477.47 g/mol
LogP1.92
Rot. Bonds8

About [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate

[(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate (PubChem CID 153313047) has the molecular formula C23H27NO10 and a molecular weight of 477.47 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate
PubChem CID153313047
Molecular FormulaC23H27NO10
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name[(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@H](ON2C(=O)c3ccccc3C2=O)O[C@@H](C)[C@H]1OC(=O)CC
InChIInChI=1S/C23H27NO10/c1-5-15(25)31-18-12(4)30-23(20(33-17(27)7-3)19(18)32-16(26)6-2)34-24-21(28)13-10-8-9-11-14(13)22(24)29/h8-12,18-20,23H,5-7H2,1-4H3/t12-,18+,19+,20-,23-/m0/s1
InChIKeyBIVXGPJWLZHRRF-KQXHHIROSA-N
XLogP1.92
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
CID 137357329
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate
CID 170261741
[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate
CID 170261454
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate
CID 54408560
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 146662904
(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
CID 171104193
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740
[(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate
CID 91523472

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate (CID 153313047) is [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate is CCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@H](ON2C(=O)c3ccccc3C2=O)O[C@@H](C)[C@H]1OC(=O)CC.
What is the InChIKey of [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate?
The InChIKey is BIVXGPJWLZHRRF-KQXHHIROSA-N. The full InChI is InChI=1S/C23H27NO10/c1-5-15(25)31-18-12(4)30-23(20(33-17(27)7-3)19(18)32-16(26)6-2)34-24-21(28)13-10-8-9-11-14(13)22(24)29/h8-12,18-20,23H,5-7H2,1-4H3/t12-,18+,19+,20-,23-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate?
[(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate has a molecular weight of 477.47 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate is sourced from PubChem (CID 153313047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).