(1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol

C15H21NO6 — CID 122455232

IUPAC(1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol
SMILESCc1ccc(OCC2COC(C)(C)O2)cc1[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C15H21NO6/c1-10-4-5-11(6-13(10)14(17)7-16(18)19)20-8-12-9-21-15(2,3)22-12/h4-6,12,14,17H,7-9H2,1-3H3/t12?,14-/m1/s1
InChIKeyFOFICZQJHBGKSF-TYZXPVIJSA-N
MW311.33 g/mol
LogP1.84
Rot. Bonds6

About (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol

(1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol (PubChem CID 122455232) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol.

Molecular Properties

Compound Name(1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol
PubChem CID122455232
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol
SMILESCc1ccc(OCC2COC(C)(C)O2)cc1[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C15H21NO6/c1-10-4-5-11(6-13(10)14(17)7-16(18)19)20-8-12-9-21-15(2,3)22-12/h4-6,12,14,17H,7-9H2,1-3H3/t12?,14-/m1/s1
InChIKeyFOFICZQJHBGKSF-TYZXPVIJSA-N
XLogP1.84
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol?
The IUPAC name of (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol (CID 122455232) is (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol.
What is the SMILES notation for (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol?
The canonical SMILES for (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol is Cc1ccc(OCC2COC(C)(C)O2)cc1[C@H](O)C[N+](=O)[O-].
What is the InChIKey of (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol?
The InChIKey is FOFICZQJHBGKSF-TYZXPVIJSA-N. The full InChI is InChI=1S/C15H21NO6/c1-10-4-5-11(6-13(10)14(17)7-16(18)19)20-8-12-9-21-15(2,3)22-12/h4-6,12,14,17H,7-9H2,1-3H3/t12?,14-/m1/s1.
What are the key properties of (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol?
(1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol has a molecular weight of 311.33 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylphenyl]-2-nitroethanol is sourced from PubChem (CID 122455232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).