[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate

C28H39NO11 — CID 16758489

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H39NO11/c1-16(2)24(35-14-22-11-9-8-10-12-22)17(3)13-29-40-28-27(38-21(7)33)26(37-20(6)32)25(36-19(5)31)23(39-28)15-34-18(4)30/h8-13,16-17,23-28H,14-15H2,1-7H3/b29-13-/t17-,23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyXYFCESQDYQMDNU-OIMFABPRSA-N
MW565.62 g/mol
LogP2.95
Rot. Bonds13

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate (PubChem CID 16758489) has the molecular formula C28H39NO11 and a molecular weight of 565.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate
PubChem CID16758489
Molecular FormulaC28H39NO11
Molecular Weight565.62 g/mol
Exact Mass565.25
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H39NO11/c1-16(2)24(35-14-22-11-9-8-10-12-22)17(3)13-29-40-28-27(38-21(7)33)26(37-20(6)32)25(36-19(5)31)23(39-28)15-34-18(4)30/h8-13,16-17,23-28H,14-15H2,1-7H3/b29-13-/t17-,23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyXYFCESQDYQMDNU-OIMFABPRSA-N
XLogP2.95
TPSA145.25 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate (CID 16758489) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate?
The InChIKey is XYFCESQDYQMDNU-OIMFABPRSA-N. The full InChI is InChI=1S/C28H39NO11/c1-16(2)24(35-14-22-11-9-8-10-12-22)17(3)13-29-40-28-27(38-21(7)33)26(37-20(6)32)25(36-19(5)31)23(39-28)15-34-18(4)30/h8-13,16-17,23-28H,14-15H2,1-7H3/b29-13-/t17-,23-,24-,25+,26+,27-,28+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate has a molecular weight of 565.62 g/mol, XLogP of 2.95, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 16758489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).