1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one

C22H44NO3P — CID 159596103

IUPAC1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one
SMILES[2H]C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1OP(CC(=O)CCCCCCC)N(C(C)C)C(C)C
InChIInChI=1S/C22H44NO3P/c1-9-10-11-12-13-14-21(24)15-27(23(16(2)3)17(4)5)26-22-18(6)19(7)25-20(22)8/h16-20,22H,9-15H2,1-8H3/t18-,19-,20+,22-,27?/m0/s1/i8D
InChIKeyRJXPLHQQFMRCMQ-XURLONDOSA-N
MW402.58 g/mol
LogP6.18
Rot. Bonds14

About 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one

1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one (PubChem CID 159596103) has the molecular formula C22H44NO3P and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one.

Molecular Properties

Compound Name1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one
PubChem CID159596103
Molecular FormulaC22H44NO3P
Molecular Weight402.58 g/mol
Exact Mass402.31
IUPAC Name1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one
SMILES[2H]C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1OP(CC(=O)CCCCCCC)N(C(C)C)C(C)C
InChIInChI=1S/C22H44NO3P/c1-9-10-11-12-13-14-21(24)15-27(23(16(2)3)17(4)5)26-22-18(6)19(7)25-20(22)8/h16-20,22H,9-15H2,1-8H3/t18-,19-,20+,22-,27?/m0/s1/i8D
InChIKeyRJXPLHQQFMRCMQ-XURLONDOSA-N
XLogP6.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bis[di(propan-2-yl)amino]phosphanylnonan-2-one
CID 135223609
35-methylhexatriacontan-18-one
CID 154265958
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
2-oxotridecyl hydrogen sulfate
CID 87105845
25-hydroxyhexatetracontan-21-one
CID 163029416

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one?
The IUPAC name of 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one (CID 159596103) is 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one.
What is the SMILES notation for 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one?
The canonical SMILES for 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one is [2H]C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1OP(CC(=O)CCCCCCC)N(C(C)C)C(C)C.
What is the InChIKey of 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one?
The InChIKey is RJXPLHQQFMRCMQ-XURLONDOSA-N. The full InChI is InChI=1S/C22H44NO3P/c1-9-10-11-12-13-14-21(24)15-27(23(16(2)3)17(4)5)26-22-18(6)19(7)25-20(22)8/h16-20,22H,9-15H2,1-8H3/t18-,19-,20+,22-,27?/m0/s1/i8D.
What are the key properties of 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one?
1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one has a molecular weight of 402.58 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4S,5S)-2-(deuteriomethyl)-4,5-dimethyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]nonan-2-one is sourced from PubChem (CID 159596103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).