[2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate

C12H20O11P2 — CID 87392677

IUPAC[2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate
SMILESCC(C)Oc1cc(OC(COP(=O)(O)O)COP(=O)(O)O)ccc1O
InChIInChI=1S/C12H20O11P2/c1-8(2)22-12-5-9(3-4-11(12)13)23-10(6-20-24(14,15)16)7-21-25(17,18)19/h3-5,8,10,13H,6-7H2,1-2H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyUJFOBCUMKPEQPD-UHFFFAOYSA-N
MW402.23 g/mol
LogP1.15
Rot. Bonds10

About [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate

[2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate (PubChem CID 87392677) has the molecular formula C12H20O11P2 and a molecular weight of 402.23 g/mol. Its IUPAC name is [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate
PubChem CID87392677
Molecular FormulaC12H20O11P2
Molecular Weight402.23 g/mol
Exact Mass402.05
IUPAC Name[2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate
SMILESCC(C)Oc1cc(OC(COP(=O)(O)O)COP(=O)(O)O)ccc1O
InChIInChI=1S/C12H20O11P2/c1-8(2)22-12-5-9(3-4-11(12)13)23-10(6-20-24(14,15)16)7-21-25(17,18)19/h3-5,8,10,13H,6-7H2,1-2H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyUJFOBCUMKPEQPD-UHFFFAOYSA-N
XLogP1.15
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-3-propan-2-yloxyphenoxy)propane-1,3-diol
CID 77231109
2,5-di(propan-2-yloxy)phenol
CID 57426094
(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
CID 167659155
2,5-di(propan-2-yloxy)benzene-1,4-diol
CID 70497584
2-phenoxypropyl dihydrogen phosphate
CID 21023142
[2,4-di(propan-2-yloxy)phenyl]methanol
CID 12071268
(4-hydroxy-3-propan-2-yloxyphenyl)boronic acid
CID 124705136
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
1,5-bis(2-hydroxy-5-propan-2-yloxyphenyl)pentan-3-one
CID 154180149
4-[(3R)-3-aminobutyl]-2-propan-2-yloxyphenol
CID 118278100
ethyl 2-(2-hydroxy-5-propan-2-yloxyphenyl)acetate
CID 82553048
propan-2-yl 2-hydroxy-5-propan-2-yloxybenzoate
CID 82553050

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate?
The IUPAC name of [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate (CID 87392677) is [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate.
What is the SMILES notation for [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate?
The canonical SMILES for [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate is CC(C)Oc1cc(OC(COP(=O)(O)O)COP(=O)(O)O)ccc1O.
What is the InChIKey of [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate?
The InChIKey is UJFOBCUMKPEQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O11P2/c1-8(2)22-12-5-9(3-4-11(12)13)23-10(6-20-24(14,15)16)7-21-25(17,18)19/h3-5,8,10,13H,6-7H2,1-2H3,(H2,14,15,16)(H2,17,18,19).
What are the key properties of [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate?
[2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate has a molecular weight of 402.23 g/mol, XLogP of 1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-3-propan-2-yloxyphenoxy)-3-phosphonooxypropyl] dihydrogen phosphate is sourced from PubChem (CID 87392677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).