(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one

C15H17NO5 — CID 139254944

IUPAC(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one
SMILESCOc1cccc2c1[C@H](C[N+](=O)[O-])[C@H](C=C(C)C)C(=O)O2
InChIInChI=1S/C15H17NO5/c1-9(2)7-10-11(8-16(18)19)14-12(20-3)5-4-6-13(14)21-15(10)17/h4-7,10-11H,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyFGQVPHJHQJXWIR-WDEREUQCSA-N
MW291.30 g/mol
LogP2.56
Rot. Bonds4

About (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one

(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one (PubChem CID 139254944) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one
PubChem CID139254944
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one
SMILESCOc1cccc2c1[C@H](C[N+](=O)[O-])[C@H](C=C(C)C)C(=O)O2
InChIInChI=1S/C15H17NO5/c1-9(2)7-10-11(8-16(18)19)14-12(20-3)5-4-6-13(14)21-15(10)17/h4-7,10-11H,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyFGQVPHJHQJXWIR-WDEREUQCSA-N
XLogP2.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one (CID 139254944) is (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one is COc1cccc2c1[C@H](C[N+](=O)[O-])[C@H](C=C(C)C)C(=O)O2.
What is the InChIKey of (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The InChIKey is FGQVPHJHQJXWIR-WDEREUQCSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(2)7-10-11(8-16(18)19)14-12(20-3)5-4-6-13(14)21-15(10)17/h4-7,10-11H,8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one?
(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one has a molecular weight of 291.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-dihydrochromen-2-one is sourced from PubChem (CID 139254944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).