(1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate

C12H22O7P2 — CID 88741502

IUPAC(1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OC1(P(=O)(OC)OC)C=CC=CC1(C)C
InChIInChI=1S/C12H22O7P2/c1-6-18-21(14,15)19-12(20(13,16-4)17-5)10-8-7-9-11(12,2)3/h7-10H,6H2,1-5H3,(H,14,15)
InChIKeyZULLFNYRNROUAJ-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.47
Rot. Bonds7

About (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate

(1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate (PubChem CID 88741502) has the molecular formula C12H22O7P2 and a molecular weight of 340.25 g/mol. Its IUPAC name is (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate.

Molecular Properties

Compound Name(1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate
PubChem CID88741502
Molecular FormulaC12H22O7P2
Molecular Weight340.25 g/mol
Exact Mass340.08
IUPAC Name(1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OC1(P(=O)(OC)OC)C=CC=CC1(C)C
InChIInChI=1S/C12H22O7P2/c1-6-18-21(14,15)19-12(20(13,16-4)17-5)10-8-7-9-11(12,2)3/h7-10H,6H2,1-5H3,(H,14,15)
InChIKeyZULLFNYRNROUAJ-UHFFFAOYSA-N
XLogP3.47
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate?
The IUPAC name of (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate (CID 88741502) is (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate.
What is the SMILES notation for (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate?
The canonical SMILES for (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate is CCOP(=O)(O)OC1(P(=O)(OC)OC)C=CC=CC1(C)C.
What is the InChIKey of (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate?
The InChIKey is ZULLFNYRNROUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7P2/c1-6-18-21(14,15)19-12(20(13,16-4)17-5)10-8-7-9-11(12,2)3/h7-10H,6H2,1-5H3,(H,14,15).
What are the key properties of (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate?
(1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate has a molecular weight of 340.25 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate is sourced from PubChem (CID 88741502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).