(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate

C16H20O7 — CID 123856643

IUPAC(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(c2ccccc2)C(O)C(O)C1OC(C)=O
InChIInChI=1S/C16H20O7/c1-9(17)21-8-12-16(22-10(2)18)14(20)13(19)15(23-12)11-6-4-3-5-7-11/h3-7,12-16,19-20H,8H2,1-2H3
InChIKeyIOIZCVMAKQBSIL-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.34
Rot. Bonds4

About (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate

(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate (PubChem CID 123856643) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
PubChem CID123856643
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(c2ccccc2)C(O)C(O)C1OC(C)=O
InChIInChI=1S/C16H20O7/c1-9(17)21-8-12-16(22-10(2)18)14(20)13(19)15(23-12)11-6-4-3-5-7-11/h3-7,12-16,19-20H,8H2,1-2H3
InChIKeyIOIZCVMAKQBSIL-UHFFFAOYSA-N
XLogP0.34
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 89271962
CID 89271962
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate
CID 123839028
[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 86697588
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10939193
[(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,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 134570358
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate (CID 123856643) is (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(c2ccccc2)C(O)C(O)C1OC(C)=O.
What is the InChIKey of (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate?
The InChIKey is IOIZCVMAKQBSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-9(17)21-8-12-16(22-10(2)18)14(20)13(19)15(23-12)11-6-4-3-5-7-11/h3-7,12-16,19-20H,8H2,1-2H3.
What are the key properties of (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate?
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate has a molecular weight of 324.33 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate is sourced from PubChem (CID 123856643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).