(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene

C15H19NO4 — CID 139254936

IUPAC(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene
SMILESCOc1cccc2c1[C@H](C[N+](=O)[O-])[C@H](C=C(C)C)CO2
InChIInChI=1S/C15H19NO4/c1-10(2)7-11-9-20-14-6-4-5-13(19-3)15(14)12(11)8-16(17)18/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyIQMMAEUZAYBLFV-VXGBXAGGSA-N
MW277.32 g/mol
LogP3.03
Rot. Bonds4

About (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene

(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene (PubChem CID 139254936) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene
PubChem CID139254936
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene
SMILESCOc1cccc2c1[C@H](C[N+](=O)[O-])[C@H](C=C(C)C)CO2
InChIInChI=1S/C15H19NO4/c1-10(2)7-11-9-20-14-6-4-5-13(19-3)15(14)12(11)8-16(17)18/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyIQMMAEUZAYBLFV-VXGBXAGGSA-N
XLogP3.03
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.03
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene?
The IUPAC name of (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene (CID 139254936) is (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene is COc1cccc2c1[C@H](C[N+](=O)[O-])[C@H](C=C(C)C)CO2.
What is the InChIKey of (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene?
The InChIKey is IQMMAEUZAYBLFV-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)7-11-9-20-14-6-4-5-13(19-3)15(14)12(11)8-16(17)18/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene?
(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene has a molecular weight of 277.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 139254936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).