[3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate

C17H27O7P — CID 21222769

IUPAC[3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate
SMILESCC(C)OC1(c2cccc(OP(=O)(O)O)c2)OOC1(C(C)C)C(C)C
InChIInChI=1S/C17H27O7P/c1-11(2)16(12(3)4)17(24-23-16,21-13(5)6)14-8-7-9-15(10-14)22-25(18,19)20/h7-13H,1-6H3,(H2,18,19,20)
InChIKeyRMQASHLCDJSMEQ-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.75
Rot. Bonds7

About [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate

[3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate (PubChem CID 21222769) has the molecular formula C17H27O7P and a molecular weight of 374.37 g/mol. Its IUPAC name is [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate
PubChem CID21222769
Molecular FormulaC17H27O7P
Molecular Weight374.37 g/mol
Exact Mass374.15
IUPAC Name[3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate
SMILESCC(C)OC1(c2cccc(OP(=O)(O)O)c2)OOC1(C(C)C)C(C)C
InChIInChI=1S/C17H27O7P/c1-11(2)16(12(3)4)17(24-23-16,21-13(5)6)14-8-7-9-15(10-14)22-25(18,19)20/h7-13H,1-6H3,(H2,18,19,20)
InChIKeyRMQASHLCDJSMEQ-UHFFFAOYSA-N
XLogP3.75
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate (CID 21222769) is [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate is CC(C)OC1(c2cccc(OP(=O)(O)O)c2)OOC1(C(C)C)C(C)C.
What is the InChIKey of [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate?
The InChIKey is RMQASHLCDJSMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O7P/c1-11(2)16(12(3)4)17(24-23-16,21-13(5)6)14-8-7-9-15(10-14)22-25(18,19)20/h7-13H,1-6H3,(H2,18,19,20).
What are the key properties of [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate?
[3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 374.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-di(propan-2-yl)-3-propan-2-yloxydioxetan-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 21222769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).