[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate

C19H22O9 — CID 39355399

IUPAC[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@@H]2O[C@H](c3ccccc3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C19H22O9/c1-10(20)23-9-14(24-11(2)21)15-16(25-12(3)22)17-19(26-15)28-18(27-17)13-7-5-4-6-8-13/h4-8,14-19H,9H2,1-3H3/t14-,15+,16-,17+,18+,19+/m0/s1
InChIKeyWSOMWUUFNUAQLU-PKRLLGJHSA-N
MW394.38 g/mol
LogP1.25
Rot. Bonds6

About [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate

[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate (PubChem CID 39355399) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
PubChem CID39355399
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@@H]2O[C@H](c3ccccc3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C19H22O9/c1-10(20)23-9-14(24-11(2)21)15-16(25-12(3)22)17-19(26-15)28-18(27-17)13-7-5-4-6-8-13/h4-8,14-19H,9H2,1-3H3/t14-,15+,16-,17+,18+,19+/m0/s1
InChIKeyWSOMWUUFNUAQLU-PKRLLGJHSA-N
XLogP1.25
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate (CID 39355399) is [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@@H]2O[C@H](c3ccccc3)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
The InChIKey is WSOMWUUFNUAQLU-PKRLLGJHSA-N. The full InChI is InChI=1S/C19H22O9/c1-10(20)23-9-14(24-11(2)21)15-16(25-12(3)22)17-19(26-15)28-18(27-17)13-7-5-4-6-8-13/h4-8,14-19H,9H2,1-3H3/t14-,15+,16-,17+,18+,19+/m0/s1.
What are the key properties of [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate?
[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate has a molecular weight of 394.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 39355399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).