(4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one

C25H41NO4 — CID 11270088

IUPAC(4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one
SMILESCCCCCCCCC[C@H]1C[C@H](CCC(OC)OC)N(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C25H41NO4/c1-4-5-6-7-8-9-13-16-23-19-22(17-18-24(28-2)29-3)26(25(27)30-23)20-21-14-11-10-12-15-21/h10-12,14-15,22-24H,4-9,13,16-20H2,1-3H3/t22-,23-/m0/s1
InChIKeyMTPALJFIRATOPX-GOTSBHOMSA-N
MW419.61 g/mol
LogP6.31
Rot. Bonds15

About (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one

(4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one (PubChem CID 11270088) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one
PubChem CID11270088
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name(4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one
SMILESCCCCCCCCC[C@H]1C[C@H](CCC(OC)OC)N(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C25H41NO4/c1-4-5-6-7-8-9-13-16-23-19-22(17-18-24(28-2)29-3)26(25(27)30-23)20-21-14-11-10-12-15-21/h10-12,14-15,22-24H,4-9,13,16-20H2,1-3H3/t22-,23-/m0/s1
InChIKeyMTPALJFIRATOPX-GOTSBHOMSA-N
XLogP6.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one?
The IUPAC name of (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one (CID 11270088) is (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one is CCCCCCCCC[C@H]1C[C@H](CCC(OC)OC)N(Cc2ccccc2)C(=O)O1.
What is the InChIKey of (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one?
The InChIKey is MTPALJFIRATOPX-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H41NO4/c1-4-5-6-7-8-9-13-16-23-19-22(17-18-24(28-2)29-3)26(25(27)30-23)20-21-14-11-10-12-15-21/h10-12,14-15,22-24H,4-9,13,16-20H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one?
(4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one has a molecular weight of 419.61 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one is sourced from PubChem (CID 11270088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).