(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane

C14H17NO3 — CID 102299695

IUPAC(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane
SMILESC=C1C(C)(C)O[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C14H17NO3/c1-10-13(2,3)18-12(14(10,4)15(16)17)11-8-6-5-7-9-11/h5-9,12H,1H2,2-4H3/t12-,14+/m1/s1
InChIKeyYNNHVDNSKPZQED-OCCSQVGLSA-N
MW247.29 g/mol
LogP3.13
Rot. Bonds2

About (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane

(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane (PubChem CID 102299695) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane.

Molecular Properties

Compound Name(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane
PubChem CID102299695
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane
SMILESC=C1C(C)(C)O[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C14H17NO3/c1-10-13(2,3)18-12(14(10,4)15(16)17)11-8-6-5-7-9-11/h5-9,12H,1H2,2-4H3/t12-,14+/m1/s1
InChIKeyYNNHVDNSKPZQED-OCCSQVGLSA-N
XLogP3.13
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane?
The IUPAC name of (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane (CID 102299695) is (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane.
What is the SMILES notation for (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane?
The canonical SMILES for (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane is C=C1C(C)(C)O[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-].
What is the InChIKey of (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane?
The InChIKey is YNNHVDNSKPZQED-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-13(2,3)18-12(14(10,4)15(16)17)11-8-6-5-7-9-11/h5-9,12H,1H2,2-4H3/t12-,14+/m1/s1.
What are the key properties of (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane?
(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane has a molecular weight of 247.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane is sourced from PubChem (CID 102299695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).