(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one

C17H23NO5 — CID 10860207

IUPAC(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H23NO5/c1-11-14(15(19)23-16(22-11)17(2,3)4)13(10-18(20)21)12-8-6-5-7-9-12/h5-9,11,13-14,16H,10H2,1-4H3/t11-,13-,14+,16-/m1/s1
InChIKeySFCMEDUPKMBTPZ-OEYIWLLWSA-N
MW321.37 g/mol
LogP3.00
Rot. Bonds4

About (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one

(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one (PubChem CID 10860207) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one
PubChem CID10860207
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H23NO5/c1-11-14(15(19)23-16(22-11)17(2,3)4)13(10-18(20)21)12-8-6-5-7-9-12/h5-9,11,13-14,16H,10H2,1-4H3/t11-,13-,14+,16-/m1/s1
InChIKeySFCMEDUPKMBTPZ-OEYIWLLWSA-N
XLogP3.00
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one (CID 10860207) is (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one is C[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one?
The InChIKey is SFCMEDUPKMBTPZ-OEYIWLLWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11-14(15(19)23-16(22-11)17(2,3)4)13(10-18(20)21)12-8-6-5-7-9-12/h5-9,11,13-14,16H,10H2,1-4H3/t11-,13-,14+,16-/m1/s1.
What are the key properties of (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one?
(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one has a molecular weight of 321.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-2-nitro-1-phenylethyl]-1,3-dioxan-4-one is sourced from PubChem (CID 10860207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).