[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane

C33H55O10P — CID 91528902

IUPAC[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane
SMILESCCCCCCCC.Cc1c(C)c2c(c(C)c1OP(=O)(O)OC1=C(O)C(C(O)CO)OC1=O)CCC(C)(CCCC(C)C)O2
InChIInChI=1S/C25H37O10P.C8H18/c1-13(2)8-7-10-25(6)11-9-17-16(5)20(14(3)15(4)21(17)33-25)34-36(30,31)35-23-19(28)22(18(27)12-26)32-24(23)29;1-3-5-7-8-6-4-2/h13,18,22,26-28H,7-12H2,1-6H3,(H,30,31);3-8H2,1-2H3
InChIKeyFSQLPIBSPODKPP-UHFFFAOYSA-N
MW642.77 g/mol
LogP7.43
Rot. Bonds15

About [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane

[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane (PubChem CID 91528902) has the molecular formula C33H55O10P and a molecular weight of 642.77 g/mol. Its IUPAC name is [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane.

Molecular Properties

Compound Name[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane
PubChem CID91528902
Molecular FormulaC33H55O10P
Molecular Weight642.77 g/mol
Exact Mass642.35
IUPAC Name[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane
SMILESCCCCCCCC.Cc1c(C)c2c(c(C)c1OP(=O)(O)OC1=C(O)C(C(O)CO)OC1=O)CCC(C)(CCCC(C)C)O2
InChIInChI=1S/C25H37O10P.C8H18/c1-13(2)8-7-10-25(6)11-9-17-16(5)20(14(3)15(4)21(17)33-25)34-36(30,31)35-23-19(28)22(18(27)12-26)32-24(23)29;1-3-5-7-8-6-4-2/h13,18,22,26-28H,7-12H2,1-6H3,(H,30,31);3-8H2,1-2H3
InChIKeyFSQLPIBSPODKPP-UHFFFAOYSA-N
XLogP7.43
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 57.43
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 [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane?
The IUPAC name of [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane (CID 91528902) is [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane.
What is the SMILES notation for [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane?
The canonical SMILES for [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane is CCCCCCCC.Cc1c(C)c2c(c(C)c1OP(=O)(O)OC1=C(O)C(C(O)CO)OC1=O)CCC(C)(CCCC(C)C)O2.
What is the InChIKey of [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane?
The InChIKey is FSQLPIBSPODKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37O10P.C8H18/c1-13(2)8-7-10-25(6)11-9-17-16(5)20(14(3)15(4)21(17)33-25)34-36(30,31)35-23-19(28)22(18(27)12-26)32-24(23)29;1-3-5-7-8-6-4-2/h13,18,22,26-28H,7-12H2,1-6H3,(H,30,31);3-8H2,1-2H3.
What are the key properties of [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane?
[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane has a molecular weight of 642.77 g/mol, XLogP of 7.43, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [2,5,7,8-tetramethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl] hydrogen phosphate;octane is sourced from PubChem (CID 91528902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).