(3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate

C21H26O10 — CID 3797448

IUPAC(3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(29-14(3)24)20(30-15(4)25)21(31-17)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3
InChIKeyXDMACMMTPGFUCZ-UHFFFAOYSA-N
MW438.43 g/mol
LogP1.29
Rot. Bonds8

About (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate (PubChem CID 3797448) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate
PubChem CID3797448
Molecular FormulaC21H26O10
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name(3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(29-14(3)24)20(30-15(4)25)21(31-17)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3
InChIKeyXDMACMMTPGFUCZ-UHFFFAOYSA-N
XLogP1.29
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Icariside F2
CID 14079045
Benzyl b-primeveroside
CID 14730864
Hydrangeifolin I
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Benzyl beta-primeveroside
CID 131248
Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CID 6453389
Benzylidene diacetate
CID 68489
(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130
4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
beta-D-Galactopyranoside, phenylmethyl
CID 11032917
methyl 4,6-O-benzylidene-alpha-D-glucopyranoside
CID 11822086
2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 4984739

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate (CID 3797448) is (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate is CC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate?
The InChIKey is XDMACMMTPGFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(29-14(3)24)20(30-15(4)25)21(31-17)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3.
What are the key properties of (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate has a molecular weight of 438.43 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 3797448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).