[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate

C29H31NO8 — CID 102123046

IUPAC[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C29H31NO8/c1-21(31)37-29-26(30(32)33)28(36-19-24-15-9-4-10-16-24)27(35-18-23-13-7-3-8-14-23)25(38-29)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyQEPNTARDKGWJID-RQKPWJHBSA-N
MW521.57 g/mol
LogP4.31
Rot. Bonds12

About [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate

[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate (PubChem CID 102123046) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
PubChem CID102123046
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C29H31NO8/c1-21(31)37-29-26(30(32)33)28(36-19-24-15-9-4-10-16-24)27(35-18-23-13-7-3-8-14-23)25(38-29)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyQEPNTARDKGWJID-RQKPWJHBSA-N
XLogP4.31
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.31
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,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate (CID 102123046) is [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate is CC(=O)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The InChIKey is QEPNTARDKGWJID-RQKPWJHBSA-N. The full InChI is InChI=1S/C29H31NO8/c1-21(31)37-29-26(30(32)33)28(36-19-24-15-9-4-10-16-24)27(35-18-23-13-7-3-8-14-23)25(38-29)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate has a molecular weight of 521.57 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate is sourced from PubChem (CID 102123046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).