[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate

C28H30O12 — CID 98393012

IUPAC[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccccc3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O12/c1-15(29)35-14-24-25(36-16(2)30)26(37-17(3)31)27(38-18(4)32)28(40-24)39-20-10-11-21(23(34)13-20)22(33)12-19-8-6-5-7-9-19/h5-11,13,24-28,34H,12,14H2,1-4H3/t24-,25+,26+,27+,28-/m0/s1
InChIKeyNNWAGEQDNUVUNB-PKLSKMGNSA-N
MW558.54 g/mol
LogP2.28
Rot. Bonds10

About [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate

[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 98393012) has the molecular formula C28H30O12 and a molecular weight of 558.54 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
PubChem CID98393012
Molecular FormulaC28H30O12
Molecular Weight558.54 g/mol
Exact Mass558.17
IUPAC Name[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccccc3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O12/c1-15(29)35-14-24-25(36-16(2)30)26(37-17(3)31)27(38-18(4)32)28(40-24)39-20-10-11-21(23(34)13-20)22(33)12-19-8-6-5-7-9-19/h5-11,13,24-28,34H,12,14H2,1-4H3/t24-,25+,26+,27+,28-/m0/s1
InChIKeyNNWAGEQDNUVUNB-PKLSKMGNSA-N
XLogP2.28
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 95370742
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711765
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638434
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 124896841
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-fluorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638514
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 25088379
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370724
[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 3803425
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370725
[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate
CID 135615506
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711662
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 52916637

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate (CID 98393012) is [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccccc3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is NNWAGEQDNUVUNB-PKLSKMGNSA-N. The full InChI is InChI=1S/C28H30O12/c1-15(29)35-14-24-25(36-16(2)30)26(37-17(3)31)27(38-18(4)32)28(40-24)39-20-10-11-21(23(34)13-20)22(33)12-19-8-6-5-7-9-19/h5-11,13,24-28,34H,12,14H2,1-4H3/t24-,25+,26+,27+,28-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate?
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 558.54 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98393012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).