[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate

C18H22O8 — CID 23250979

IUPAC[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H]1OC(c2ccccc2)O[C@@H]1COC(C)=O
InChIInChI=1S/C18H22O8/c1-11(19)22-9-15(24-13(3)21)17-16(10-23-12(2)20)25-18(26-17)14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17+,18?/m1/s1
InChIKeySMEHQGMKHWDLLA-HRBLRVMOSA-N
MW366.37 g/mol
LogP1.53
Rot. Bonds7

About [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate

[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 23250979) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate
PubChem CID23250979
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H]1OC(c2ccccc2)O[C@@H]1COC(C)=O
InChIInChI=1S/C18H22O8/c1-11(19)22-9-15(24-13(3)21)17-16(10-23-12(2)20)25-18(26-17)14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17+,18?/m1/s1
InChIKeySMEHQGMKHWDLLA-HRBLRVMOSA-N
XLogP1.53
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one
CID 10446163
[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate
CID 25085912
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
(4S,5S)-4,5-bis(methoxymethyl)-2-phenyl-1,3-dioxolane
CID 14265871
[5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate
CID 134337596
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate (CID 23250979) is [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H]1OC(c2ccccc2)O[C@@H]1COC(C)=O.
What is the InChIKey of [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is SMEHQGMKHWDLLA-HRBLRVMOSA-N. The full InChI is InChI=1S/C18H22O8/c1-11(19)22-9-15(24-13(3)21)17-16(10-23-12(2)20)25-18(26-17)14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17+,18?/m1/s1.
What are the key properties of [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate?
[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 366.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 23250979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).