[(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium

C31H31NO8P+ — CID 67826499

IUPAC[(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@@H](CCCCCN1C(=O)c2ccccc2C1=O)[P+](=O)O
InChIInChI=1S/C31H30NO8P/c33-28-24-16-9-10-17-25(24)29(34)32(28)19-11-3-8-18-26(41(37)38)27(30(35)39-20-22-12-4-1-5-13-22)31(36)40-21-23-14-6-2-7-15-23/h1-2,4-7,9-10,12-17,26-27H,3,8,11,18-21H2/p+1/t26-/m1/s1
InChIKeyYHTQRGDGMUBXKO-AREMUKBSSA-O
MW576.56 g/mol
LogP5.05
Rot. Bonds14

About [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium

[(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium (PubChem CID 67826499) has the molecular formula C31H31NO8P+ and a molecular weight of 576.56 g/mol. Its IUPAC name is [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium
PubChem CID67826499
Molecular FormulaC31H31NO8P+
Molecular Weight576.56 g/mol
Exact Mass576.18
IUPAC Name[(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@@H](CCCCCN1C(=O)c2ccccc2C1=O)[P+](=O)O
InChIInChI=1S/C31H30NO8P/c33-28-24-16-9-10-17-25(24)29(34)32(28)19-11-3-8-18-26(41(37)38)27(30(35)39-20-22-12-4-1-5-13-22)31(36)40-21-23-14-6-2-7-15-23/h1-2,4-7,9-10,12-17,26-27H,3,8,11,18-21H2/p+1/t26-/m1/s1
InChIKeyYHTQRGDGMUBXKO-AREMUKBSSA-O
XLogP5.05
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium with MolForge

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Related Compounds

[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
CID 88878050
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate
CID 58232891
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione
CID 67662095
3-(1,3-dioxoisoindol-2-yl)propyl-hydroxy-oxophosphanium
CID 69272985
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium?
The IUPAC name of [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium (CID 67826499) is [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium?
The canonical SMILES for [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium is O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@@H](CCCCCN1C(=O)c2ccccc2C1=O)[P+](=O)O.
What is the InChIKey of [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium?
The InChIKey is YHTQRGDGMUBXKO-AREMUKBSSA-O. The full InChI is InChI=1S/C31H30NO8P/c33-28-24-16-9-10-17-25(24)29(34)32(28)19-11-3-8-18-26(41(37)38)27(30(35)39-20-22-12-4-1-5-13-22)31(36)40-21-23-14-6-2-7-15-23/h1-2,4-7,9-10,12-17,26-27H,3,8,11,18-21H2/p+1/t26-/m1/s1.
What are the key properties of [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium?
[(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium has a molecular weight of 576.56 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67826499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).