[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate

C18H32O10P2 — CID 59659527

IUPAC[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate
SMILESCC(C)(CCC(O)c1ccc(C(O)CCC(C)(C)OP(=O)(O)O)cc1)OP(=O)(O)O
InChIInChI=1S/C18H32O10P2/c1-17(2,27-29(21,22)23)11-9-15(19)13-5-7-14(8-6-13)16(20)10-12-18(3,4)28-30(24,25)26/h5-8,15-16,19-20H,9-12H2,1-4H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyKWPCBWYQKQQMTD-UHFFFAOYSA-N
MW470.39 g/mol
LogP3.09
Rot. Bonds12

About [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate

[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate (PubChem CID 59659527) has the molecular formula C18H32O10P2 and a molecular weight of 470.39 g/mol. Its IUPAC name is [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate
PubChem CID59659527
Molecular FormulaC18H32O10P2
Molecular Weight470.39 g/mol
Exact Mass470.15
IUPAC Name[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate
SMILESCC(C)(CCC(O)c1ccc(C(O)CCC(C)(C)OP(=O)(O)O)cc1)OP(=O)(O)O
InChIInChI=1S/C18H32O10P2/c1-17(2,27-29(21,22)23)11-9-15(19)13-5-7-14(8-6-13)16(20)10-12-18(3,4)28-30(24,25)26/h5-8,15-16,19-20H,9-12H2,1-4H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyKWPCBWYQKQQMTD-UHFFFAOYSA-N
XLogP3.09
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
CID 59659544
[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate
CID 10140300
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-1-ol
CID 103028171
4-methoxy-1-(4-methoxyphenyl)-4-methylpentan-1-ol
CID 103028229
4-methoxy-4-methyl-1-phenylpentan-1-ol
CID 103028375
1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
CID 62608151
5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal
CID 88581179
[2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate
CID 162514629
4-methoxy-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-ol
CID 103035297
4,4-dimethyl-1-(4-propylphenyl)pentan-1-ol
CID 114211492
1-(3-chloro-4-methoxyphenyl)-4-methoxy-4-methylpentan-1-ol
CID 103035148
1-(3-aminophenyl)-4-methoxy-4-methylpentan-1-ol
CID 106695946

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate?
The IUPAC name of [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate (CID 59659527) is [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate is CC(C)(CCC(O)c1ccc(C(O)CCC(C)(C)OP(=O)(O)O)cc1)OP(=O)(O)O.
What is the InChIKey of [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate?
The InChIKey is KWPCBWYQKQQMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O10P2/c1-17(2,27-29(21,22)23)11-9-15(19)13-5-7-14(8-6-13)16(20)10-12-18(3,4)28-30(24,25)26/h5-8,15-16,19-20H,9-12H2,1-4H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate?
[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate has a molecular weight of 470.39 g/mol, XLogP of 3.09, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 59659527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).