(3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one

C15H17NO4 — CID 139254943

IUPAC(3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one
SMILESCC(C)=C[C@@H]1C(=O)Oc2c(C)cccc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C15H17NO4/c1-9(2)7-12-13(8-16(18)19)11-6-4-5-10(3)14(11)20-15(12)17/h4-7,12-13H,8H2,1-3H3/t12-,13-/m0/s1
InChIKeyOEKUTNCUAQOOKD-STQMWFEESA-N
MW275.30 g/mol
LogP2.86
Rot. Bonds3

About (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one

(3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one (PubChem CID 139254943) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one
PubChem CID139254943
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one
SMILESCC(C)=C[C@@H]1C(=O)Oc2c(C)cccc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C15H17NO4/c1-9(2)7-12-13(8-16(18)19)11-6-4-5-10(3)14(11)20-15(12)17/h4-7,12-13H,8H2,1-3H3/t12-,13-/m0/s1
InChIKeyOEKUTNCUAQOOKD-STQMWFEESA-N
XLogP2.86
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one (CID 139254943) is (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one is CC(C)=C[C@@H]1C(=O)Oc2c(C)cccc2[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The InChIKey is OEKUTNCUAQOOKD-STQMWFEESA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(2)7-12-13(8-16(18)19)11-6-4-5-10(3)14(11)20-15(12)17/h4-7,12-13H,8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one?
(3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one has a molecular weight of 275.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-8-methyl-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 139254943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).