[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate

C21H26O11 — CID 14837935

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCc2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O11/c1-11(22)27-10-17-18(29-12(2)23)19(30-13(3)24)20(31-14(4)25)21(32-17)28-9-15-7-5-6-8-16(15)26/h5-8,17-21,26H,9-10H2,1-4H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyAITSMHCHKWRWHP-AWGDKMGJSA-N
MW454.43 g/mol
LogP0.99
Rot. Bonds8

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate (PubChem CID 14837935) has the molecular formula C21H26O11 and a molecular weight of 454.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate
PubChem CID14837935
Molecular FormulaC21H26O11
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCc2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O11/c1-11(22)27-10-17-18(29-12(2)23)19(30-13(3)24)20(31-14(4)25)21(32-17)28-9-15-7-5-6-8-16(15)26/h5-8,17-21,26H,9-10H2,1-4H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyAITSMHCHKWRWHP-AWGDKMGJSA-N
XLogP0.99
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(hydroxymethyl)phenyl]methoxy]oxan-2-yl]methyl acetate
CID 169105681
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate (CID 14837935) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCc2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate?
The InChIKey is AITSMHCHKWRWHP-AWGDKMGJSA-N. The full InChI is InChI=1S/C21H26O11/c1-11(22)27-10-17-18(29-12(2)23)19(30-13(3)24)20(31-14(4)25)21(32-17)28-9-15-7-5-6-8-16(15)26/h5-8,17-21,26H,9-10H2,1-4H3/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate has a molecular weight of 454.43 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14837935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).