[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate

C20H24N2O6 — CID 118539095

IUPAC[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate
SMILESCOc1cc([C@@H](CC=C(C)C)OC(C)=O)c(OC)c2c(N=O)ccc(NO)c12
InChIInChI=1S/C20H24N2O6/c1-11(2)6-9-16(28-12(3)23)13-10-17(26-4)18-14(21-24)7-8-15(22-25)19(18)20(13)27-5/h6-8,10,16,21,24H,9H2,1-5H3/t16-/m1/s1
InChIKeyLNZKVTLUTIJENV-MRXNPFEDSA-N
MW388.42 g/mol
LogP5.02
Rot. Bonds8

About [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate

[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate (PubChem CID 118539095) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate
PubChem CID118539095
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate
SMILESCOc1cc([C@@H](CC=C(C)C)OC(C)=O)c(OC)c2c(N=O)ccc(NO)c12
InChIInChI=1S/C20H24N2O6/c1-11(2)6-9-16(28-12(3)23)13-10-17(26-4)18-14(21-24)7-8-15(22-25)19(18)20(13)27-5/h6-8,10,16,21,24H,9H2,1-5H3/t16-/m1/s1
InChIKeyLNZKVTLUTIJENV-MRXNPFEDSA-N
XLogP5.02
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate?
The IUPAC name of [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate (CID 118539095) is [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate.
What is the SMILES notation for [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate?
The canonical SMILES for [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate is COc1cc([C@@H](CC=C(C)C)OC(C)=O)c(OC)c2c(N=O)ccc(NO)c12.
What is the InChIKey of [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate?
The InChIKey is LNZKVTLUTIJENV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-11(2)6-9-16(28-12(3)23)13-10-17(26-4)18-14(21-24)7-8-15(22-25)19(18)20(13)27-5/h6-8,10,16,21,24H,9H2,1-5H3/t16-/m1/s1.
What are the key properties of [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate?
[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate has a molecular weight of 388.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate is sourced from PubChem (CID 118539095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).