(1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol

C28H31NO8 — CID 101267128

IUPAC(1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
SMILESO=[N+]([O-])[C@@]1(COCc2ccccc2)[C@@H](OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H31NO8/c30-23-25(36-17-21-12-6-2-7-13-21)24(31)27(37-18-22-14-8-3-9-15-22)28(26(23)32,29(33)34)19-35-16-20-10-4-1-5-11-20/h1-15,23-27,30-32H,16-19H2/t23-,24?,25-,26+,27+,28-/m1/s1
InChIKeyOGXZXEXXTONACC-XWPCCVGGSA-N
MW509.56 g/mol
LogP2.49
Rot. Bonds11

About (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol

(1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol (PubChem CID 101267128) has the molecular formula C28H31NO8 and a molecular weight of 509.56 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
PubChem CID101267128
Molecular FormulaC28H31NO8
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name(1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
SMILESO=[N+]([O-])[C@@]1(COCc2ccccc2)[C@@H](OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H31NO8/c30-23-25(36-17-21-12-6-2-7-13-21)24(31)27(37-18-22-14-8-3-9-15-22)28(26(23)32,29(33)34)19-35-16-20-10-4-1-5-11-20/h1-15,23-27,30-32H,16-19H2/t23-,24?,25-,26+,27+,28-/m1/s1
InChIKeyOGXZXEXXTONACC-XWPCCVGGSA-N
XLogP2.49
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 52.49
H-Bond Donors ≤ 53
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 (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol?
The IUPAC name of (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol (CID 101267128) is (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol.
What is the SMILES notation for (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol?
The canonical SMILES for (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol is O=[N+]([O-])[C@@]1(COCc2ccccc2)[C@@H](OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol?
The InChIKey is OGXZXEXXTONACC-XWPCCVGGSA-N. The full InChI is InChI=1S/C28H31NO8/c30-23-25(36-17-21-12-6-2-7-13-21)24(31)27(37-18-22-14-8-3-9-15-22)28(26(23)32,29(33)34)19-35-16-20-10-4-1-5-11-20/h1-15,23-27,30-32H,16-19H2/t23-,24?,25-,26+,27+,28-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol?
(1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol has a molecular weight of 509.56 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol is sourced from PubChem (CID 101267128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).