(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane

C16H23NO8 — CID 70239988

IUPAC(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane
SMILESCOC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C16H23NO8/c1-20-9-12-13(21-2)14(22-3)15(23-4)16(25-12)24-11-7-5-10(6-8-11)17(18)19/h5-8,12-16H,9H2,1-4H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyJBWCYPQQRZZMKJ-CWVYHPPDSA-N
MW357.36 g/mol
LogP1.39
Rot. Bonds8

About (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane

(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane (PubChem CID 70239988) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane
PubChem CID70239988
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane
SMILESCOC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C16H23NO8/c1-20-9-12-13(21-2)14(22-3)15(23-4)16(25-12)24-11-7-5-10(6-8-11)17(18)19/h5-8,12-16H,9H2,1-4H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyJBWCYPQQRZZMKJ-CWVYHPPDSA-N
XLogP1.39
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane?
The IUPAC name of (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane (CID 70239988) is (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane.
What is the SMILES notation for (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane?
The canonical SMILES for (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane is COC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC)[C@@H](OC)[C@H]1OC.
What is the InChIKey of (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane?
The InChIKey is JBWCYPQQRZZMKJ-CWVYHPPDSA-N. The full InChI is InChI=1S/C16H23NO8/c1-20-9-12-13(21-2)14(22-3)15(23-4)16(25-12)24-11-7-5-10(6-8-11)17(18)19/h5-8,12-16H,9H2,1-4H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane?
(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane has a molecular weight of 357.36 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxane is sourced from PubChem (CID 70239988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).