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

C18H31O10P — CID 178181872

IUPAC[(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate
SMILESCCCCCCC=COC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O
InChIInChI=1S/C18H31O10P/c1-4-5-6-7-8-9-10-25-11-13(19)14-15(26-12-18(2,3)21)16(17(20)27-14)28-29(22,23)24/h9-10,13-14,19,21H,4-8,11-12H2,1-3H3,(H2,22,23,24)/t13-,14+/m0/s1
InChIKeyJTYRBISDHYWVRX-UONOGXRCSA-N
MW438.41 g/mol
LogP1.88
Rot. Bonds14

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

[(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate (PubChem CID 178181872) has the molecular formula C18H31O10P and a molecular weight of 438.41 g/mol. Its IUPAC name is [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate
PubChem CID178181872
Molecular FormulaC18H31O10P
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Name[(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate
SMILESCCCCCCC=COC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O
InChIInChI=1S/C18H31O10P/c1-4-5-6-7-8-9-10-25-11-13(19)14-15(26-12-18(2,3)21)16(17(20)27-14)28-29(22,23)24/h9-10,13-14,19,21H,4-8,11-12H2,1-3H3,(H2,22,23,24)/t13-,14+/m0/s1
InChIKeyJTYRBISDHYWVRX-UONOGXRCSA-N
XLogP1.88
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 178181870
(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-hydroxybutoxy)-4-(2-hydroxy-2-methylpropoxy)-2H-furan-5-one
CID 171636497
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
CID 153326726
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
CID 140562720
[(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928631
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate
CID 54686379
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
CID 101026810
[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] icosanoate
CID 52929701

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The IUPAC name of [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate (CID 178181872) is [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The canonical SMILES for [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate is CCCCCCC=COC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O.
What is the InChIKey of [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The InChIKey is JTYRBISDHYWVRX-UONOGXRCSA-N. The full InChI is InChI=1S/C18H31O10P/c1-4-5-6-7-8-9-10-25-11-13(19)14-15(26-12-18(2,3)21)16(17(20)27-14)28-29(22,23)24/h9-10,13-14,19,21H,4-8,11-12H2,1-3H3,(H2,22,23,24)/t13-,14+/m0/s1.
What are the key properties of [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
[(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate has a molecular weight of 438.41 g/mol, XLogP of 1.88, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 178181872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).