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

C20H24O9 — CID 14237836

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O9/c1-11(21)25-10-16-18(26-12(2)22)20(28-14(4)24)19(27-13(3)23)17(29-16)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17+,18-,19+,20+/m1/s1
InChIKeyRSVDHRRPXRATQV-RMMWZPCPSA-N
MW408.40 g/mol
LogP1.48
Rot. Bonds6

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate (PubChem CID 14237836) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
PubChem CID14237836
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O9/c1-11(21)25-10-16-18(26-12(2)22)20(28-14(4)24)19(27-13(3)23)17(29-16)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17+,18-,19+,20+/m1/s1
InChIKeyRSVDHRRPXRATQV-RMMWZPCPSA-N
XLogP1.48
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
[(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
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 154026413
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate (CID 14237836) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate?
The InChIKey is RSVDHRRPXRATQV-RMMWZPCPSA-N. The full InChI is InChI=1S/C20H24O9/c1-11(21)25-10-16-18(26-12(2)22)20(28-14(4)24)19(27-13(3)23)17(29-16)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17+,18-,19+,20+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate has a molecular weight of 408.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate is sourced from PubChem (CID 14237836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).