bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium

C26H34O5P+ — CID 175036610

IUPACbis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium
SMILESC[C@H](CCCc1ccccc1)C(=O)CO[P+](=O)OCC(=O)[C@H](C)CCCc1ccccc1
InChIInChI=1S/C26H34O5P/c1-21(11-9-17-23-13-5-3-6-14-23)25(27)19-30-32(29)31-20-26(28)22(2)12-10-18-24-15-7-4-8-16-24/h3-8,13-16,21-22H,9-12,17-20H2,1-2H3/q+1/t21-,22-/m1/s1
InChIKeyAQSMVKSCDYVWKG-FGZHOGPDSA-N
MW457.53 g/mol
LogP6.13
Rot. Bonds16

About bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium

bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium (PubChem CID 175036610) has the molecular formula C26H34O5P+ and a molecular weight of 457.53 g/mol. Its IUPAC name is bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium
PubChem CID175036610
Molecular FormulaC26H34O5P+
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Namebis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium
SMILESC[C@H](CCCc1ccccc1)C(=O)CO[P+](=O)OCC(=O)[C@H](C)CCCc1ccccc1
InChIInChI=1S/C26H34O5P/c1-21(11-9-17-23-13-5-3-6-14-23)25(27)19-30-32(29)31-20-26(28)22(2)12-10-18-24-15-7-4-8-16-24/h3-8,13-16,21-22H,9-12,17-20H2,1-2H3/q+1/t21-,22-/m1/s1
InChIKeyAQSMVKSCDYVWKG-FGZHOGPDSA-N
XLogP6.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.13
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[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium
CID 175036612
3-methyl-6-phenylhexan-2-one
CID 59396975
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415
oxo-bis(2-oxo-7-phenylheptoxy)phosphanium
CID 70638473
1-dimethoxyphosphanyl-3-methyl-8-phenyloctan-2-one
CID 129208043
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(2R)-2-(ethylamino)-5-phenylpentanoic acid
CID 151918023
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496

Frequently Asked Questions

What is the IUPAC name of bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium?
The IUPAC name of bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium (CID 175036610) is bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium.
What is the SMILES notation for bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium?
The canonical SMILES for bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium is C[C@H](CCCc1ccccc1)C(=O)CO[P+](=O)OCC(=O)[C@H](C)CCCc1ccccc1.
What is the InChIKey of bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium?
The InChIKey is AQSMVKSCDYVWKG-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H34O5P/c1-21(11-9-17-23-13-5-3-6-14-23)25(27)19-30-32(29)31-20-26(28)22(2)12-10-18-24-15-7-4-8-16-24/h3-8,13-16,21-22H,9-12,17-20H2,1-2H3/q+1/t21-,22-/m1/s1.
What are the key properties of bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium?
bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium has a molecular weight of 457.53 g/mol, XLogP of 6.13, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium is sourced from PubChem (CID 175036610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).