[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate

C22H31NO8 — CID 167150918

IUPAC[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(CC(C)C)cc2)[C@H](N)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H31NO8/c1-12(2)10-16-6-8-17(9-7-16)30-22-19(23)21(29-15(5)26)20(28-14(4)25)18(31-22)11-27-13(3)24/h6-9,12,18-22H,10-11,23H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyBLQOFDNMKITFSN-QMCAAQAGSA-N
MW437.49 g/mol
LogP1.74
Rot. Bonds8

About [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 167150918) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate
PubChem CID167150918
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(CC(C)C)cc2)[C@H](N)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H31NO8/c1-12(2)10-16-6-8-17(9-7-16)30-22-19(23)21(29-15(5)26)20(28-14(4)25)18(31-22)11-27-13(3)24/h6-9,12,18-22H,10-11,23H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyBLQOFDNMKITFSN-QMCAAQAGSA-N
XLogP1.74
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91573304
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(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,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-amino-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 10894766
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate (CID 167150918) is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(CC(C)C)cc2)[C@H](N)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is BLQOFDNMKITFSN-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H31NO8/c1-12(2)10-16-6-8-17(9-7-16)30-22-19(23)21(29-15(5)26)20(28-14(4)25)18(31-22)11-27-13(3)24/h6-9,12,18-22H,10-11,23H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 437.49 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 167150918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).