[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C18H17NO8 — CID 134974820

IUPAC[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(ON2C(=O)c3ccccc3C2=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C18H17NO8/c1-10(20)24-9-15-14(25-11(2)21)7-8-16(26-15)27-19-17(22)12-5-3-4-6-13(12)18(19)23/h3-8,14-16H,9H2,1-2H3/t14-,15+,16?/m0/s1
InChIKeyYTPQBYDXGZECEP-QMRHZFGWSA-N
MW375.33 g/mol
LogP0.99
Rot. Bonds5

About [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134974820) has the molecular formula C18H17NO8 and a molecular weight of 375.33 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134974820
Molecular FormulaC18H17NO8
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(ON2C(=O)c3ccccc3C2=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C18H17NO8/c1-10(20)24-9-15-14(25-11(2)21)7-8-16(26-15)27-19-17(22)12-5-3-4-6-13(12)18(19)23/h3-8,14-16H,9H2,1-2H3/t14-,15+,16?/m0/s1
InChIKeyYTPQBYDXGZECEP-QMRHZFGWSA-N
XLogP0.99
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate
CID 170261741
[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6709735
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
[(2R,3S)-3-acetyloxy-6-[(2-methoxyphenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101405813
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134974820) is [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(ON2C(=O)c3ccccc3C2=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is YTPQBYDXGZECEP-QMRHZFGWSA-N. The full InChI is InChI=1S/C18H17NO8/c1-10(20)24-9-15-14(25-11(2)21)7-8-16(26-15)27-19-17(22)12-5-3-4-6-13(12)18(19)23/h3-8,14-16H,9H2,1-2H3/t14-,15+,16?/m0/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 375.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134974820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).