bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium

C24H30O5P+ — CID 175036612

IUPACbis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium
SMILESC[C@@H](CCc1ccccc1)C(=O)CO[P+](=O)OCC(=O)[C@@H](C)CCc1ccccc1
InChIInChI=1S/C24H30O5P/c1-19(13-15-21-9-5-3-6-10-21)23(25)17-28-30(27)29-18-24(26)20(2)14-16-22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3/q+1/t19-,20-/m0/s1
InChIKeyXEQSBKDSMJMQDO-PMACEKPBSA-N
MW429.47 g/mol
LogP5.35
Rot. Bonds14

About bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium

bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium (PubChem CID 175036612) has the molecular formula C24H30O5P+ and a molecular weight of 429.47 g/mol. Its IUPAC name is bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium
PubChem CID175036612
Molecular FormulaC24H30O5P+
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Namebis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium
SMILESC[C@@H](CCc1ccccc1)C(=O)CO[P+](=O)OCC(=O)[C@@H](C)CCc1ccccc1
InChIInChI=1S/C24H30O5P/c1-19(13-15-21-9-5-3-6-10-21)23(25)17-28-30(27)29-18-24(26)20(2)14-16-22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3/q+1/t19-,20-/m0/s1
InChIKeyXEQSBKDSMJMQDO-PMACEKPBSA-N
XLogP5.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium
CID 175036610
2-methyl-4-phenylbutanoic acid
CID 66896591
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
(3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid
CID 157247100
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335

Frequently Asked Questions

What is the IUPAC name of bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium?
The IUPAC name of bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium (CID 175036612) is bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium.
What is the SMILES notation for bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium?
The canonical SMILES for bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium is C[C@@H](CCc1ccccc1)C(=O)CO[P+](=O)OCC(=O)[C@@H](C)CCc1ccccc1.
What is the InChIKey of bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium?
The InChIKey is XEQSBKDSMJMQDO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H30O5P/c1-19(13-15-21-9-5-3-6-10-21)23(25)17-28-30(27)29-18-24(26)20(2)14-16-22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3/q+1/t19-,20-/m0/s1.
What are the key properties of bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium?
bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium has a molecular weight of 429.47 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium is sourced from PubChem (CID 175036612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).