(3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C30H52N3O6P — CID 170122151

IUPAC(3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(C)(=O)CC(=O)N1O[C@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC1CCCCC1)C(=O)[C@@H]2CC(C)(C)C
InChIInChI=1S/C30H52N3O6P/c1-6-38-40(5,37)21-27(34)33-26-20-31(19-23-15-11-8-12-16-23)28(35)24(18-30(2,3)4)32(26)29(36)25(39-33)17-22-13-9-7-10-14-22/h22-26H,6-21H2,1-5H3/t24-,25+,26-,40?/m0/s1
InChIKeyDITBRDFXTFPTRQ-MIBFRHOCSA-N
MW581.74 g/mol
LogP5.43
Rot. Bonds9

About (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

(3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122151) has the molecular formula C30H52N3O6P and a molecular weight of 581.74 g/mol. Its IUPAC name is (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

Molecular Properties

Compound Name(3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122151
Molecular FormulaC30H52N3O6P
Molecular Weight581.74 g/mol
Exact Mass581.36
IUPAC Name(3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(C)(=O)CC(=O)N1O[C@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC1CCCCC1)C(=O)[C@@H]2CC(C)(C)C
InChIInChI=1S/C30H52N3O6P/c1-6-38-40(5,37)21-27(34)33-26-20-31(19-23-15-11-8-12-16-23)28(35)24(18-30(2,3)4)32(26)29(36)25(39-33)17-22-13-9-7-10-14-22/h22-26H,6-21H2,1-5H3/t24-,25+,26-,40?/m0/s1
InChIKeyDITBRDFXTFPTRQ-MIBFRHOCSA-N
XLogP5.43
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The IUPAC name of (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122151) is (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.
What is the SMILES notation for (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The canonical SMILES for (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CCOP(C)(=O)CC(=O)N1O[C@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC1CCCCC1)C(=O)[C@@H]2CC(C)(C)C.
What is the InChIKey of (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is DITBRDFXTFPTRQ-MIBFRHOCSA-N. The full InChI is InChI=1S/C30H52N3O6P/c1-6-38-40(5,37)21-27(34)33-26-20-31(19-23-15-11-8-12-16-23)28(35)24(18-30(2,3)4)32(26)29(36)25(39-33)17-22-13-9-7-10-14-22/h22-26H,6-21H2,1-5H3/t24-,25+,26-,40?/m0/s1.
What are the key properties of (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 581.74 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-3,8-bis(cyclohexylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 170122151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).