(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid

C15H17NO6 — CID 118379215

IUPAC(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
SMILESC[C@]1(C(=O)O)OC2(CCCC2)O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO6/c1-14(13(17)18)12(21-15(22-14)8-4-5-9-15)10-6-2-3-7-11(10)16(19)20/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1
InChIKeySYIXFORWJGYCHR-OCCSQVGLSA-N
MW307.30 g/mol
LogP2.80
Rot. Bonds3

About (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid

(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 118379215) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
PubChem CID118379215
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
SMILESC[C@]1(C(=O)O)OC2(CCCC2)O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO6/c1-14(13(17)18)12(21-15(22-14)8-4-5-9-15)10-6-2-3-7-11(10)16(19)20/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1
InChIKeySYIXFORWJGYCHR-OCCSQVGLSA-N
XLogP2.80
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid 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

(2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 90026251
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151823
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 118151902
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 90018907
3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 175793938
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione
CID 59392421
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid (CID 118379215) is (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid is C[C@]1(C(=O)O)OC2(CCCC2)O[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is SYIXFORWJGYCHR-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H17NO6/c1-14(13(17)18)12(21-15(22-14)8-4-5-9-15)10-6-2-3-7-11(10)16(19)20/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 118379215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).