(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal

C8H15NO5 — CID 101194823

IUPAC(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
SMILESCO[C@H]([C@@H](C)O)[C@](C)(CC=O)[N+](=O)[O-]
InChIInChI=1S/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3/t6-,7-,8+/m1/s1
InChIKeyQHIGNXGXYIRVBL-PRJMDXOYSA-N
MW205.21 g/mol
LogP0.01
Rot. Bonds6

About (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal

(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal (PubChem CID 101194823) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal.

Molecular Properties

Compound Name(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
PubChem CID101194823
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
SMILESCO[C@H]([C@@H](C)O)[C@](C)(CC=O)[N+](=O)[O-]
InChIInChI=1S/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3/t6-,7-,8+/m1/s1
InChIKeyQHIGNXGXYIRVBL-PRJMDXOYSA-N
XLogP0.01
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal with MolForge

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

Launch Full Analysis

Related Compounds

(3S,4R,5S)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
CID 5461036
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
3-hydroxy-4-methoxy-3-methylpentanal
CID 114795398
2-(4-methyl-2-nitropentan-2-yl)propanedioic acid
CID 140808109
(3R,4R,5R)-3-amino-4,5-dihydroxy-3-methylhexanal
CID 101409838
3-methoxy-3,5-dimethylhexanal
CID 87292103
(2R)-3-nitrobutan-2-ol
CID 57132293
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
3,3,4,5-tetrahydroxyhexanal
CID 153409795
4-methyl-4-nitropentan-2-ol
CID 12028005
2-methoxy-1,2,2-trinitroethanol
CID 175791015

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal?
The IUPAC name of (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal (CID 101194823) is (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal.
What is the SMILES notation for (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal?
The canonical SMILES for (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal is CO[C@H]([C@@H](C)O)[C@](C)(CC=O)[N+](=O)[O-].
What is the InChIKey of (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal?
The InChIKey is QHIGNXGXYIRVBL-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3/t6-,7-,8+/m1/s1.
What are the key properties of (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal?
(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal has a molecular weight of 205.21 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal is sourced from PubChem (CID 101194823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).