[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate

C31H34O11 — CID 127029398

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H34O11/c1-19(32)37-18-28-30(40-21(3)34)31(41-22(4)35)29(39-20(2)33)27(42-28)16-25(36)13-10-23-11-14-26(15-12-23)38-17-24-8-6-5-7-9-24/h5-15,27-31H,16-18H2,1-4H3/b13-10+/t27-,28+,29-,30+,31+/m0/s1
InChIKeyHGKDUJUNRJSKRF-JQCYSPCCSA-N
MW582.60 g/mol
LogP3.36
Rot. Bonds12

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 127029398) has the molecular formula C31H34O11 and a molecular weight of 582.60 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate
PubChem CID127029398
Molecular FormulaC31H34O11
Molecular Weight582.60 g/mol
Exact Mass582.21
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H34O11/c1-19(32)37-18-28-30(40-21(3)34)31(41-22(4)35)29(39-20(2)33)27(42-28)16-25(36)13-10-23-11-14-26(15-12-23)38-17-24-8-6-5-7-9-24/h5-15,27-31H,16-18H2,1-4H3/b13-10+/t27-,28+,29-,30+,31+/m0/s1
InChIKeyHGKDUJUNRJSKRF-JQCYSPCCSA-N
XLogP3.36
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate (CID 127029398) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is HGKDUJUNRJSKRF-JQCYSPCCSA-N. The full InChI is InChI=1S/C31H34O11/c1-19(32)37-18-28-30(40-21(3)34)31(41-22(4)35)29(39-20(2)33)27(42-28)16-25(36)13-10-23-11-14-26(15-12-23)38-17-24-8-6-5-7-9-24/h5-15,27-31H,16-18H2,1-4H3/b13-10+/t27-,28+,29-,30+,31+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 582.60 g/mol, XLogP of 3.36, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(4-phenylmethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 127029398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).