methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate

C16H19NO6 — CID 118151823

IUPACmethyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19NO6/c1-21-15(18)14-13(11-7-3-4-8-12(11)17(19)20)22-16(23-14)9-5-2-6-10-16/h3-4,7-8,13-14H,2,5-6,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyGGRGZMHKBFAKGS-UONOGXRCSA-N
MW321.33 g/mol
LogP2.88
Rot. Bonds3

About methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate

methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate (PubChem CID 118151823) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
PubChem CID118151823
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namemethyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19NO6/c1-21-15(18)14-13(11-7-3-4-8-12(11)17(19)20)22-16(23-14)9-5-2-6-10-16/h3-4,7-8,13-14H,2,5-6,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyGGRGZMHKBFAKGS-UONOGXRCSA-N
XLogP2.88
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.88
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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Related Compounds

2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151803
methyl 2-(2-fluorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 123610795
methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 90018907
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 118379215
[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 118151902
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate (CID 118151823) is methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is GGRGZMHKBFAKGS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-15(18)14-13(11-7-3-4-8-12(11)17(19)20)22-16(23-14)9-5-2-6-10-16/h3-4,7-8,13-14H,2,5-6,9-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate?
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 118151823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).