[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C26H37NO7 — CID 16758404

IUPAC[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C26H37NO7/c1-18(2)26(31-16-22-9-7-6-8-10-22)19(3)15-32-27-14-13-23-11-12-24(33-21(5)29)25(34-23)17-30-20(4)28/h6-12,14,18-19,23-26H,13,15-17H2,1-5H3/b27-14-/t19-,23+,24+,25+,26-/m1/s1
InChIKeyVUZVOPBXGXQFAY-QQCMELMISA-N
MW475.58 g/mol
LogP4.07
Rot. Bonds13

About [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 16758404) has the molecular formula C26H37NO7 and a molecular weight of 475.58 g/mol. Its IUPAC name is [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID16758404
Molecular FormulaC26H37NO7
Molecular Weight475.58 g/mol
Exact Mass475.26
IUPAC Name[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C26H37NO7/c1-18(2)26(31-16-22-9-7-6-8-10-22)19(3)15-32-27-14-13-23-11-12-24(33-21(5)29)25(34-23)17-30-20(4)28/h6-12,14,18-19,23-26H,13,15-17H2,1-5H3/b27-14-/t19-,23+,24+,25+,26-/m1/s1
InChIKeyVUZVOPBXGXQFAY-QQCMELMISA-N
XLogP4.07
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 16758404) is [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is VUZVOPBXGXQFAY-QQCMELMISA-N. The full InChI is InChI=1S/C26H37NO7/c1-18(2)26(31-16-22-9-7-6-8-10-22)19(3)15-32-27-14-13-23-11-12-24(33-21(5)29)25(34-23)17-30-20(4)28/h6-12,14,18-19,23-26H,13,15-17H2,1-5H3/b27-14-/t19-,23+,24+,25+,26-/m1/s1.
What are the key properties of [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 475.58 g/mol, XLogP of 4.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 16758404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).