(2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol

C10H21NO7 — CID 11010961

IUPAC(2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol
SMILESCOCO[C@@H](C)[C@@H](O)[C@H](CC(OC)OC)[N+](=O)[O-]
InChIInChI=1S/C10H21NO7/c1-7(18-6-15-2)10(12)8(11(13)14)5-9(16-3)17-4/h7-10,12H,5-6H2,1-4H3/t7-,8-,10+/m0/s1
InChIKeyGIHDGLMKAKNWNB-OYNCUSHFSA-N
MW267.28 g/mol
LogP0.01
Rot. Bonds10

About (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol

(2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol (PubChem CID 11010961) has the molecular formula C10H21NO7 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol
PubChem CID11010961
Molecular FormulaC10H21NO7
Molecular Weight267.28 g/mol
Exact Mass267.13
IUPAC Name(2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol
SMILESCOCO[C@@H](C)[C@@H](O)[C@H](CC(OC)OC)[N+](=O)[O-]
InChIInChI=1S/C10H21NO7/c1-7(18-6-15-2)10(12)8(11(13)14)5-9(16-3)17-4/h7-10,12H,5-6H2,1-4H3/t7-,8-,10+/m0/s1
InChIKeyGIHDGLMKAKNWNB-OYNCUSHFSA-N
XLogP0.01
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol?
The IUPAC name of (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol (CID 11010961) is (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol.
What is the SMILES notation for (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol?
The canonical SMILES for (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol is COCO[C@@H](C)[C@@H](O)[C@H](CC(OC)OC)[N+](=O)[O-].
What is the InChIKey of (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol?
The InChIKey is GIHDGLMKAKNWNB-OYNCUSHFSA-N. The full InChI is InChI=1S/C10H21NO7/c1-7(18-6-15-2)10(12)8(11(13)14)5-9(16-3)17-4/h7-10,12H,5-6H2,1-4H3/t7-,8-,10+/m0/s1.
What are the key properties of (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol?
(2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol has a molecular weight of 267.28 g/mol, XLogP of 0.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-6,6-dimethoxy-2-(methoxymethoxy)-4-nitrohexan-3-ol is sourced from PubChem (CID 11010961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).