[4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid

C17H23O5P — CID 150430587

IUPAC[4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid
SMILESCOC1(O)C=CC(C(C)(C)c2ccc(CP(=O)(O)O)cc2)=CC1
InChIInChI=1S/C17H23O5P/c1-16(2,15-8-10-17(18,22-3)11-9-15)14-6-4-13(5-7-14)12-23(19,20)21/h4-10,18H,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyHJRUVRIUVWHQOK-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.86
Rot. Bonds5

About [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid

[4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid (PubChem CID 150430587) has the molecular formula C17H23O5P and a molecular weight of 338.34 g/mol. Its IUPAC name is [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid
PubChem CID150430587
Molecular FormulaC17H23O5P
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name[4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid
SMILESCOC1(O)C=CC(C(C)(C)c2ccc(CP(=O)(O)O)cc2)=CC1
InChIInChI=1S/C17H23O5P/c1-16(2,15-8-10-17(18,22-3)11-9-15)14-6-4-13(5-7-14)12-23(19,20)21/h4-10,18H,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyHJRUVRIUVWHQOK-UHFFFAOYSA-N
XLogP2.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid (CID 150430587) is [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid is COC1(O)C=CC(C(C)(C)c2ccc(CP(=O)(O)O)cc2)=CC1.
What is the InChIKey of [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid?
The InChIKey is HJRUVRIUVWHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O5P/c1-16(2,15-8-10-17(18,22-3)11-9-15)14-6-4-13(5-7-14)12-23(19,20)21/h4-10,18H,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid?
[4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid has a molecular weight of 338.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid is sourced from PubChem (CID 150430587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).