(3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate

C18H17O7P — CID 165361372

IUPAC(3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate
SMILESO=P(OC1=CC(OO)C(O)C=C1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H17O7P/c19-17-12-11-16(13-18(17)22-20)25-26(21,23-14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-13,17-20H
InChIKeyDQBASHJAYUUOKT-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.94
Rot. Bonds7

About (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate

(3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate (PubChem CID 165361372) has the molecular formula C18H17O7P and a molecular weight of 376.30 g/mol. Its IUPAC name is (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate.

Molecular Properties

Compound Name(3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate
PubChem CID165361372
Molecular FormulaC18H17O7P
Molecular Weight376.30 g/mol
Exact Mass376.07
IUPAC Name(3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate
SMILESO=P(OC1=CC(OO)C(O)C=C1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H17O7P/c19-17-12-11-16(13-18(17)22-20)25-26(21,23-14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-13,17-20H
InChIKeyDQBASHJAYUUOKT-UHFFFAOYSA-N
XLogP3.94
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3,4-dihydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate
CID 165361374
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
2-methylpropane;triphenyl phosphate
CID 91193965
hydroxy phenyl (4-phenylphenyl) phosphate
CID 139950736
tris(4-phenoxyphenyl) phosphate
CID 70576220
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
dimethyl phenyl phosphate;ethane;trimethyl phosphate
CID 90867053
[4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium
CID 91420416
(2-hydroxy-5-methylphenyl) diphenyl phosphate
CID 13272252
bis(2-methylphenyl) phenyl phosphate
CID 14618640

Frequently Asked Questions

What is the IUPAC name of (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate?
The IUPAC name of (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate (CID 165361372) is (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate.
What is the SMILES notation for (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate?
The canonical SMILES for (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate is O=P(OC1=CC(OO)C(O)C=C1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate?
The InChIKey is DQBASHJAYUUOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17O7P/c19-17-12-11-16(13-18(17)22-20)25-26(21,23-14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-13,17-20H.
What are the key properties of (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate?
(3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate has a molecular weight of 376.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroperoxy-4-hydroxycyclohexa-1,5-dien-1-yl) diphenyl phosphate is sourced from PubChem (CID 165361372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).