[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate

C21H28O10 — CID 10939099

IUPAC[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(CO[C@H]2C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1OC
InChIInChI=1S/C21H28O10/c1-12(22)27-11-19-21(30-14(3)24)18(29-13(2)23)9-20(31-19)28-10-15-6-7-16(25-4)17(8-15)26-5/h6-8,18-21H,9-11H2,1-5H3/t18-,19-,20-,21+/m1/s1
InChIKeyJAFKUUZEQJJFAR-NCYKPQTJSA-N
MW440.45 g/mol
LogP1.76
Rot. Bonds9

About [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate (PubChem CID 10939099) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
PubChem CID10939099
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(CO[C@H]2C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1OC
InChIInChI=1S/C21H28O10/c1-12(22)27-11-19-21(30-14(3)24)18(29-13(2)23)9-20(31-19)28-10-15-6-7-16(25-4)17(8-15)26-5/h6-8,18-21H,9-11H2,1-5H3/t18-,19-,20-,21+/m1/s1
InChIKeyJAFKUUZEQJJFAR-NCYKPQTJSA-N
XLogP1.76
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
CID 91040431
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
CID 145416141
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
CID 177164033
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
CID 11222514

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate (CID 10939099) is [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate is COc1ccc(CO[C@H]2C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1OC.
What is the InChIKey of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate?
The InChIKey is JAFKUUZEQJJFAR-NCYKPQTJSA-N. The full InChI is InChI=1S/C21H28O10/c1-12(22)27-11-19-21(30-14(3)24)18(29-13(2)23)9-20(31-19)28-10-15-6-7-16(25-4)17(8-15)26-5/h6-8,18-21H,9-11H2,1-5H3/t18-,19-,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate has a molecular weight of 440.45 g/mol, XLogP of 1.76, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10939099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).