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

C19H18ClNO9 — CID 175563766

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO9/c20-11-3-1-10(2-4-11)18(25)28-9-14-15(22)16(23)17(24)19(30-14)29-13-7-5-12(6-8-13)21(26)27/h1-8,14-17,19,22-24H,9H2/t14-,15+,16+,17-,19-/m1/s1
InChIKeySFZRTGRMBQULDU-DIKXUDHVSA-N
MW439.80 g/mol
LogP1.29
Rot. Bonds6

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

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate (PubChem CID 175563766) has the molecular formula C19H18ClNO9 and a molecular weight of 439.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate
PubChem CID175563766
Molecular FormulaC19H18ClNO9
Molecular Weight439.80 g/mol
Exact Mass439.07
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO9/c20-11-3-1-10(2-4-11)18(25)28-9-14-15(22)16(23)17(24)19(30-14)29-13-7-5-12(6-8-13)21(26)27/h1-8,14-17,19,22-24H,9H2/t14-,15+,16+,17-,19-/m1/s1
InChIKeySFZRTGRMBQULDU-DIKXUDHVSA-N
XLogP1.29
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate (CID 175563766) is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate is O=C(OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is SFZRTGRMBQULDU-DIKXUDHVSA-N. The full InChI is InChI=1S/C19H18ClNO9/c20-11-3-1-10(2-4-11)18(25)28-9-14-15(22)16(23)17(24)19(30-14)29-13-7-5-12(6-8-13)21(26)27/h1-8,14-17,19,22-24H,9H2/t14-,15+,16+,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate?
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 439.80 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 175563766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).