[(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate

C14H25O10P — CID 178181870

IUPAC[(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
SMILESCCCCOC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O
InChIInChI=1S/C14H25O10P/c1-4-5-6-21-7-9(15)10-11(22-8-14(2,3)17)12(13(16)23-10)24-25(18,19)20/h9-10,15,17H,4-8H2,1-3H3,(H2,18,19,20)/t9-,10+/m0/s1
InChIKeyZQVRZQZLQAXBQB-VHSXEESVSA-N
MW384.32 g/mol
LogP0.20
Rot. Bonds11

About [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate

[(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate (PubChem CID 178181870) has the molecular formula C14H25O10P and a molecular weight of 384.32 g/mol. Its IUPAC name is [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
PubChem CID178181870
Molecular FormulaC14H25O10P
Molecular Weight384.32 g/mol
Exact Mass384.12
IUPAC Name[(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
SMILESCCCCOC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O
InChIInChI=1S/C14H25O10P/c1-4-5-6-21-7-9(15)10-11(22-8-14(2,3)17)12(13(16)23-10)24-25(18,19)20/h9-10,15,17H,4-8H2,1-3H3,(H2,18,19,20)/t9-,10+/m0/s1
InChIKeyZQVRZQZLQAXBQB-VHSXEESVSA-N
XLogP0.20
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 178181861
[(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 178181872
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxybutoxy)-4-(2-hydroxy-2-methylpropoxy)-2H-furan-5-one
CID 171636497
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one
CID 168860286
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
CID 67267014
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(2-hydroxy-3-tetradecoxypropoxy)-2H-furan-5-one
CID 67267617
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
CID 140562720
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one
CID 171063088
(2R)-3-butoxy-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2H-furan-5-one
CID 18600208
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
CID 101026810
[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 54690328
[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 130404672

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate (CID 178181870) is [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate is CCCCOC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O.
What is the InChIKey of [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The InChIKey is ZQVRZQZLQAXBQB-VHSXEESVSA-N. The full InChI is InChI=1S/C14H25O10P/c1-4-5-6-21-7-9(15)10-11(22-8-14(2,3)17)12(13(16)23-10)24-25(18,19)20/h9-10,15,17H,4-8H2,1-3H3,(H2,18,19,20)/t9-,10+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
[(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate has a molecular weight of 384.32 g/mol, XLogP of 0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 178181870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).