[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate

C26H33NO11 — CID 132547256

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CC(=O)CCCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H33NO11/c1-15(28)34-14-21-24(35-16(2)29)25(36-17(3)30)23(26(38-21)37-18(4)31)27-22(33)13-20(32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,21,23-26H,8,11-14H2,1-4H3,(H,27,33)/t21-,23-,24-,25-,26-/m1/s1
InChIKeyIETUBJMHKBNRPR-SMHDKVMMSA-N
MW535.55 g/mol
LogP1.17
Rot. Bonds12

About [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 132547256) has the molecular formula C26H33NO11 and a molecular weight of 535.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate
PubChem CID132547256
Molecular FormulaC26H33NO11
Molecular Weight535.55 g/mol
Exact Mass535.21
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CC(=O)CCCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H33NO11/c1-15(28)34-14-21-24(35-16(2)29)25(36-17(3)30)23(26(38-21)37-18(4)31)27-22(33)13-20(32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,21,23-26H,8,11-14H2,1-4H3,(H,27,33)/t21-,23-,24-,25-,26-/m1/s1
InChIKeyIETUBJMHKBNRPR-SMHDKVMMSA-N
XLogP1.17
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate (CID 132547256) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CC(=O)CCCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is IETUBJMHKBNRPR-SMHDKVMMSA-N. The full InChI is InChI=1S/C26H33NO11/c1-15(28)34-14-21-24(35-16(2)29)25(36-17(3)30)23(26(38-21)37-18(4)31)27-22(33)13-20(32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,21,23-26H,8,11-14H2,1-4H3,(H,27,33)/t21-,23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 535.55 g/mol, XLogP of 1.17, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 132547256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).