[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate

C33H34O13 — CID 11227482

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(O)=C/C(=O)/C=C/c3ccc(O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H34O13/c1-19(34)41-18-29-30(42-20(2)35)31(43-21(3)36)32(44-22(4)37)33(46-29)45-28-15-9-24(10-16-28)8-14-27(40)17-26(39)13-7-23-5-11-25(38)12-6-23/h5-17,29-33,38,40H,18H2,1-4H3/b13-7+,14-8+,27-17-/t29-,30-,31+,32-,33-/m1/s1
InChIKeyUIRJTJHLYJGJTQ-GNJPAQEVSA-N
MW638.62 g/mol
LogP3.59
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 11227482) has the molecular formula C33H34O13 and a molecular weight of 638.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID11227482
Molecular FormulaC33H34O13
Molecular Weight638.62 g/mol
Exact Mass638.20
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(O)=C/C(=O)/C=C/c3ccc(O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H34O13/c1-19(34)41-18-29-30(42-20(2)35)31(43-21(3)36)32(44-22(4)37)33(46-29)45-28-15-9-24(10-16-28)8-14-27(40)17-26(39)13-7-23-5-11-25(38)12-6-23/h5-17,29-33,38,40H,18H2,1-4H3/b13-7+,14-8+,27-17-/t29-,30-,31+,32-,33-/m1/s1
InChIKeyUIRJTJHLYJGJTQ-GNJPAQEVSA-N
XLogP3.59
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

(E)-3-[4-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028304
[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate
CID 3787728
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(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,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 10032553

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate (CID 11227482) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(O)=C/C(=O)/C=C/c3ccc(O)cc3)cc2)[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-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is UIRJTJHLYJGJTQ-GNJPAQEVSA-N. The full InChI is InChI=1S/C33H34O13/c1-19(34)41-18-29-30(42-20(2)35)31(43-21(3)36)32(44-22(4)37)33(46-29)45-28-15-9-24(10-16-28)8-14-27(40)17-26(39)13-7-23-5-11-25(38)12-6-23/h5-17,29-33,38,40H,18H2,1-4H3/b13-7+,14-8+,27-17-/t29-,30-,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 638.62 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 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-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11227482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).