3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C18H21NO6 — CID 139042901

IUPAC3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESC[C@@H]([C@H](c1ccccc1)C1C(=O)OC2(CCCCC2)OC1=O)[N+](=O)[O-]
InChIInChI=1S/C18H21NO6/c1-12(19(22)23)14(13-8-4-2-5-9-13)15-16(20)24-18(25-17(15)21)10-6-3-7-11-18/h2,4-5,8-9,12,14-15H,3,6-7,10-11H2,1H3/t12-,14+/m0/s1
InChIKeyFDMNQNPEMPMYBR-GXTWGEPZSA-N
MW347.37 g/mol
LogP2.81
Rot. Bonds4

About 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 139042901) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID139042901
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESC[C@@H]([C@H](c1ccccc1)C1C(=O)OC2(CCCCC2)OC1=O)[N+](=O)[O-]
InChIInChI=1S/C18H21NO6/c1-12(19(22)23)14(13-8-4-2-5-9-13)15-16(20)24-18(25-17(15)21)10-6-3-7-11-18/h2,4-5,8-9,12,14-15H,3,6-7,10-11H2,1H3/t12-,14+/m0/s1
InChIKeyFDMNQNPEMPMYBR-GXTWGEPZSA-N
XLogP2.81
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 139042901) is 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione is C[C@@H]([C@H](c1ccccc1)C1C(=O)OC2(CCCCC2)OC1=O)[N+](=O)[O-].
What is the InChIKey of 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is FDMNQNPEMPMYBR-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H21NO6/c1-12(19(22)23)14(13-8-4-2-5-9-13)15-16(20)24-18(25-17(15)21)10-6-3-7-11-18/h2,4-5,8-9,12,14-15H,3,6-7,10-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 347.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-nitro-1-phenylpropyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 139042901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).