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

C21H26O11 — CID 144836714

IUPAC[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-8-6-15(26-5)7-9-16/h6-9,17-21H,10H2,1-5H3/t17?,18-,19?,20?,21+/m0/s1
InChIKeyRPHXBVOPPUTUES-MMJZMHEISA-N
MW454.43 g/mol
LogP1.16
Rot. Bonds8

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

[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 144836714) has the molecular formula C21H26O11 and a molecular weight of 454.43 g/mol. Its IUPAC name is [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
PubChem CID144836714
Molecular FormulaC21H26O11
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-8-6-15(26-5)7-9-16/h6-9,17-21H,10H2,1-5H3/t17?,18-,19?,20?,21+/m0/s1
InChIKeyRPHXBVOPPUTUES-MMJZMHEISA-N
XLogP1.16
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 102389812
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate (CID 144836714) is [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate is COc1ccc(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1.
What is the InChIKey of [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is RPHXBVOPPUTUES-MMJZMHEISA-N. The full InChI is InChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-8-6-15(26-5)7-9-16/h6-9,17-21H,10H2,1-5H3/t17?,18-,19?,20?,21+/m0/s1.
What are the key properties of [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 454.43 g/mol, XLogP of 1.16, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 144836714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).