[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate

C28H45NO9 — CID 67688845

IUPAC[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H45NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24(30)36-20-23-27(25(31)26(32)28(33)38-23)37-22-18-16-15-17-21(22)29(34)35/h15-18,23,25-28,31-33H,2-14,19-20H2,1H3/t23-,25-,26-,27-,28+/m1/s1
InChIKeyDIVUMIRUNGZANI-LZEBPPIWSA-N
MW539.67 g/mol
LogP4.81
Rot. Bonds19

About [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate

[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate (PubChem CID 67688845) has the molecular formula C28H45NO9 and a molecular weight of 539.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate
PubChem CID67688845
Molecular FormulaC28H45NO9
Molecular Weight539.67 g/mol
Exact Mass539.31
IUPAC Name[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H45NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24(30)36-20-23-27(25(31)26(32)28(33)38-23)37-22-18-16-15-17-21(22)29(34)35/h15-18,23,25-28,31-33H,2-14,19-20H2,1H3/t23-,25-,26-,27-,28+/m1/s1
InChIKeyDIVUMIRUNGZANI-LZEBPPIWSA-N
XLogP4.81
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate (CID 67688845) is [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate?
The InChIKey is DIVUMIRUNGZANI-LZEBPPIWSA-N. The full InChI is InChI=1S/C28H45NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24(30)36-20-23-27(25(31)26(32)28(33)38-23)37-22-18-16-15-17-21(22)29(34)35/h15-18,23,25-28,31-33H,2-14,19-20H2,1H3/t23-,25-,26-,27-,28+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate?
[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate has a molecular weight of 539.67 g/mol, XLogP of 4.81, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(2-nitrophenoxy)oxan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 67688845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).