[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate

C25H29NO9 — CID 11885762

IUPAC[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccc3ccccc3c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H29NO9/c1-14(27)26-22-24(34-17(4)30)23(33-16(3)29)21(13-31-15(2)28)35-25(22)32-12-18-9-10-19-7-5-6-8-20(19)11-18/h5-11,21-25H,12-13H2,1-4H3,(H,26,27)/t21-,22+,23+,24-,25-/m0/s1
InChIKeyATDNOJRGVAVGOC-QVXKZJQXSA-N
MW487.51 g/mol
LogP2.01
Rot. Bonds8

About [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 11885762) has the molecular formula C25H29NO9 and a molecular weight of 487.51 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate
PubChem CID11885762
Molecular FormulaC25H29NO9
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Name[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccc3ccccc3c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H29NO9/c1-14(27)26-22-24(34-17(4)30)23(33-16(3)29)21(13-31-15(2)28)35-25(22)32-12-18-9-10-19-7-5-6-8-20(19)11-18/h5-11,21-25H,12-13H2,1-4H3,(H,26,27)/t21-,22+,23+,24-,25-/m0/s1
InChIKeyATDNOJRGVAVGOC-QVXKZJQXSA-N
XLogP2.01
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate (CID 11885762) is [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OCc2ccc3ccccc3c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is ATDNOJRGVAVGOC-QVXKZJQXSA-N. The full InChI is InChI=1S/C25H29NO9/c1-14(27)26-22-24(34-17(4)30)23(33-16(3)29)21(13-31-15(2)28)35-25(22)32-12-18-9-10-19-7-5-6-8-20(19)11-18/h5-11,21-25H,12-13H2,1-4H3,(H,26,27)/t21-,22+,23+,24-,25-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate?
[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 487.51 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11885762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).