6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

C12H26O11P2 — CID 123351306

IUPAC6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
SMILESCOP(=O)(O)OCC1OCC(O)C1OP(=O)(O)OCCCCCCO
InChIInChI=1S/C12H26O11P2/c1-19-24(15,16)22-9-11-12(10(14)8-20-11)23-25(17,18)21-7-5-3-2-4-6-13/h10-14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyZPMFPESZMPBVKC-UHFFFAOYSA-N
MW408.28 g/mol
LogP0.56
Rot. Bonds13

About 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (PubChem CID 123351306) has the molecular formula C12H26O11P2 and a molecular weight of 408.28 g/mol. Its IUPAC name is 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
PubChem CID123351306
Molecular FormulaC12H26O11P2
Molecular Weight408.28 g/mol
Exact Mass408.10
IUPAC Name6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
SMILESCOP(=O)(O)OCC1OCC(O)C1OP(=O)(O)OCCCCCCO
InChIInChI=1S/C12H26O11P2/c1-19-24(15,16)22-9-11-12(10(14)8-20-11)23-25(17,18)21-7-5-3-2-4-6-13/h10-14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyZPMFPESZMPBVKC-UHFFFAOYSA-N
XLogP0.56
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?
The IUPAC name of 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (CID 123351306) is 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is COP(=O)(O)OCC1OCC(O)C1OP(=O)(O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?
The InChIKey is ZPMFPESZMPBVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O11P2/c1-19-24(15,16)22-9-11-12(10(14)8-20-11)23-25(17,18)21-7-5-3-2-4-6-13/h10-14H,2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?
6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 408.28 g/mol, XLogP of 0.56, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl [4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 123351306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).