[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

C29H29ClO13 — CID 52916637

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)CC(=O)c3cccc(Cl)c3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H29ClO13/c1-14(31)38-13-25-26(39-15(2)32)27(40-16(3)33)28(41-17(4)34)29(43-25)42-20-8-9-21(23(36)11-20)24(37)12-22(35)18-6-5-7-19(30)10-18/h5-11,25-29,36H,12-13H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1
InChIKeyGORBVQUPLWDBMK-XYPQWYOHSA-N
MW620.99 g/mol
LogP2.96
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 52916637) has the molecular formula C29H29ClO13 and a molecular weight of 620.99 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
PubChem CID52916637
Molecular FormulaC29H29ClO13
Molecular Weight620.99 g/mol
Exact Mass620.13
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)CC(=O)c3cccc(Cl)c3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H29ClO13/c1-14(31)38-13-25-26(39-15(2)32)27(40-16(3)33)28(41-17(4)34)29(43-25)42-20-8-9-21(23(36)11-20)24(37)12-22(35)18-6-5-7-19(30)10-18/h5-11,25-29,36H,12-13H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1
InChIKeyGORBVQUPLWDBMK-XYPQWYOHSA-N
XLogP2.96
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.99
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(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
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 25088379
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
[(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,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 98393012
[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate
CID 135615506
[(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
[(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
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-fluorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638514
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
1-(3-chlorophenyl)-3-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propane-1,3-dione
CID 52918131

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)CC(=O)c3cccc(Cl)c3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?
The InChIKey is GORBVQUPLWDBMK-XYPQWYOHSA-N. The full InChI is InChI=1S/C29H29ClO13/c1-14(31)38-13-25-26(39-15(2)32)27(40-16(3)33)28(41-17(4)34)29(43-25)42-20-8-9-21(23(36)11-20)24(37)12-22(35)18-6-5-7-19(30)10-18/h5-11,25-29,36H,12-13H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 620.99 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 52916637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).