[(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate

C25H34O10 — CID 59415716

IUPAC[(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate
SMILESCCCC[C@@H]1C(OC(C)=O)[C@H](Oc2cc(C)cc(OC(C)=O)c2)OC(COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O10/c1-7-8-9-21-23(32-17(5)28)22(13-30-15(3)26)35-25(24(21)33-18(6)29)34-20-11-14(2)10-19(12-20)31-16(4)27/h10-12,21-25H,7-9,13H2,1-6H3/t21-,22?,23+,24?,25+/m0/s1
InChIKeyVSUWITHXIMLGGF-VEBPXMROSA-N
MW494.54 g/mol
LogP3.26
Rot. Bonds10

About [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate

[(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate (PubChem CID 59415716) has the molecular formula C25H34O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate
PubChem CID59415716
Molecular FormulaC25H34O10
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Name[(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate
SMILESCCCC[C@@H]1C(OC(C)=O)[C@H](Oc2cc(C)cc(OC(C)=O)c2)OC(COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O10/c1-7-8-9-21-23(32-17(5)28)22(13-30-15(3)26)35-25(24(21)33-18(6)29)34-20-11-14(2)10-19(12-20)31-16(4)27/h10-12,21-25H,7-9,13H2,1-6H3/t21-,22?,23+,24?,25+/m0/s1
InChIKeyVSUWITHXIMLGGF-VEBPXMROSA-N
XLogP3.26
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 15236161
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate
CID 11786803
[(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,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(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
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
CID 10460584
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
CID 10437916
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate (CID 59415716) is [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate is CCCC[C@@H]1C(OC(C)=O)[C@H](Oc2cc(C)cc(OC(C)=O)c2)OC(COC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate?
The InChIKey is VSUWITHXIMLGGF-VEBPXMROSA-N. The full InChI is InChI=1S/C25H34O10/c1-7-8-9-21-23(32-17(5)28)22(13-30-15(3)26)35-25(24(21)33-18(6)29)34-20-11-14(2)10-19(12-20)31-16(4)27/h10-12,21-25H,7-9,13H2,1-6H3/t21-,22?,23+,24?,25+/m0/s1.
What are the key properties of [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate has a molecular weight of 494.54 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate is sourced from PubChem (CID 59415716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).