[10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid

C28H24O6P2 — CID 102217706

IUPAC[10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid
SMILESO=P(O)(Oc1c2c(c(OP(=O)(O)c3ccccc3)c3c1C1C=CC3C1)C1C=CC2C1)c1ccccc1
InChIInChI=1S/C28H24O6P2/c29-35(30,21-7-3-1-4-8-21)33-27-23-17-11-13-19(15-17)25(23)28(26-20-14-12-18(16-20)24(26)27)34-36(31,32)22-9-5-2-6-10-22/h1-14,17-20H,15-16H2,(H,29,30)(H,31,32)
InChIKeyQQLLFPUZLASDNI-UHFFFAOYSA-N
MW518.44 g/mol
LogP5.75
Rot. Bonds6

About [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid

[10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid (PubChem CID 102217706) has the molecular formula C28H24O6P2 and a molecular weight of 518.44 g/mol. Its IUPAC name is [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid.

Molecular Properties

Compound Name[10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid
PubChem CID102217706
Molecular FormulaC28H24O6P2
Molecular Weight518.44 g/mol
Exact Mass518.10
IUPAC Name[10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid
SMILESO=P(O)(Oc1c2c(c(OP(=O)(O)c3ccccc3)c3c1C1C=CC3C1)C1C=CC2C1)c1ccccc1
InChIInChI=1S/C28H24O6P2/c29-35(30,21-7-3-1-4-8-21)33-27-23-17-11-13-19(15-17)25(23)28(26-20-14-12-18(16-20)24(26)27)34-36(31,32)22-9-5-2-6-10-22/h1-14,17-20H,15-16H2,(H,29,30)(H,31,32)
InChIKeyQQLLFPUZLASDNI-UHFFFAOYSA-N
XLogP5.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenoxy(phenyl)phosphinic acid;phosphenous acid
CID 174870906
(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol
CID 58218990
phenyl(trichloromethoxy)phosphinic acid
CID 88763731
phenylphosphonic acid;phosphane
CID 157219344
CID 66766975
CID 66766975
phenylphosphonic acid;terbium
CID 175289814
diphenylphosphinic acid chloride
CID 53401992
2-aminoethoxy(phenyl)phosphinic acid
CID 23257414
[hydroxy(phenyl)phosphoryl]oxy-(trifluoromethyl)phosphinic acid
CID 118861926
but-1-enylphosphonic acid;phenoxy(phenyl)phosphinic acid
CID 175892525
(3,5-dihydroxy-2,4,6-triphenylphenyl) dihydrogen phosphate
CID 10003019
2,2-dimethylpropoxy(phenyl)phosphinic acid
CID 54533084

Frequently Asked Questions

What is the IUPAC name of [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid?
The IUPAC name of [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid (CID 102217706) is [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid.
What is the SMILES notation for [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid?
The canonical SMILES for [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid is O=P(O)(Oc1c2c(c(OP(=O)(O)c3ccccc3)c3c1C1C=CC3C1)C1C=CC2C1)c1ccccc1.
What is the InChIKey of [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid?
The InChIKey is QQLLFPUZLASDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O6P2/c29-35(30,21-7-3-1-4-8-21)33-27-23-17-11-13-19(15-17)25(23)28(26-20-14-12-18(16-20)24(26)27)34-36(31,32)22-9-5-2-6-10-22/h1-14,17-20H,15-16H2,(H,29,30)(H,31,32).
What are the key properties of [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid?
[10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid has a molecular weight of 518.44 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid is sourced from PubChem (CID 102217706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).