(1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane

C21H23NO6 — CID 11153352

IUPAC(1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane
SMILESCO[C@@H]1O[C@H]2[C@H](OCc3ccccc3)[C@@H]1[C@H]([N+](=O)[O-])[C@H]2OCc1ccccc1
InChIInChI=1S/C21H23NO6/c1-25-21-16-17(22(23)24)19(27-13-15-10-6-3-7-11-15)20(28-21)18(16)26-12-14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1
InChIKeyOOBAOXXDEPOFBD-MKUJHJDCSA-N
MW385.42 g/mol
LogP2.80
Rot. Bonds8

About (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane

(1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane (PubChem CID 11153352) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane
PubChem CID11153352
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane
SMILESCO[C@@H]1O[C@H]2[C@H](OCc3ccccc3)[C@@H]1[C@H]([N+](=O)[O-])[C@H]2OCc1ccccc1
InChIInChI=1S/C21H23NO6/c1-25-21-16-17(22(23)24)19(27-13-15-10-6-3-7-11-15)20(28-21)18(16)26-12-14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1
InChIKeyOOBAOXXDEPOFBD-MKUJHJDCSA-N
XLogP2.80
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane (CID 11153352) is (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane is CO[C@@H]1O[C@H]2[C@H](OCc3ccccc3)[C@@H]1[C@H]([N+](=O)[O-])[C@H]2OCc1ccccc1.
What is the InChIKey of (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is OOBAOXXDEPOFBD-MKUJHJDCSA-N. The full InChI is InChI=1S/C21H23NO6/c1-25-21-16-17(22(23)24)19(27-13-15-10-6-3-7-11-15)20(28-21)18(16)26-12-14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1.
What are the key properties of (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane?
(1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 385.42 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5S,6R,7R)-3-methoxy-5-nitro-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 11153352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).