[(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate

C20H37O8P — CID 59991644

IUPAC[(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate
SMILESC=C(OP(=O)(O)O[C@@H]1C[C@H](C)C[C@]1(O)COC(C)C)[C@H]1O[C@@H](C)CC1OC(C)C
InChIInChI=1S/C20H37O8P/c1-12(2)24-11-20(21)10-14(5)8-18(20)28-29(22,23)27-16(7)19-17(25-13(3)4)9-15(6)26-19/h12-15,17-19,21H,7-11H2,1-6H3,(H,22,23)/t14-,15-,17?,18+,19+,20-/m0/s1
InChIKeyMRLZFBQGZFOCBX-TZUXFTBYSA-N
MW436.48 g/mol
LogP3.56
Rot. Bonds10

About [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate

[(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate (PubChem CID 59991644) has the molecular formula C20H37O8P and a molecular weight of 436.48 g/mol. Its IUPAC name is [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate
PubChem CID59991644
Molecular FormulaC20H37O8P
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name[(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate
SMILESC=C(OP(=O)(O)O[C@@H]1C[C@H](C)C[C@]1(O)COC(C)C)[C@H]1O[C@@H](C)CC1OC(C)C
InChIInChI=1S/C20H37O8P/c1-12(2)24-11-20(21)10-14(5)8-18(20)28-29(22,23)27-16(7)19-17(25-13(3)4)9-15(6)26-19/h12-15,17-19,21H,7-11H2,1-6H3,(H,22,23)/t14-,15-,17?,18+,19+,20-/m0/s1
InChIKeyMRLZFBQGZFOCBX-TZUXFTBYSA-N
XLogP3.56
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate?
The IUPAC name of [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate (CID 59991644) is [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate.
What is the SMILES notation for [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate?
The canonical SMILES for [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate is C=C(OP(=O)(O)O[C@@H]1C[C@H](C)C[C@]1(O)COC(C)C)[C@H]1O[C@@H](C)CC1OC(C)C.
What is the InChIKey of [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate?
The InChIKey is MRLZFBQGZFOCBX-TZUXFTBYSA-N. The full InChI is InChI=1S/C20H37O8P/c1-12(2)24-11-20(21)10-14(5)8-18(20)28-29(22,23)27-16(7)19-17(25-13(3)4)9-15(6)26-19/h12-15,17-19,21H,7-11H2,1-6H3,(H,22,23)/t14-,15-,17?,18+,19+,20-/m0/s1.
What are the key properties of [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate?
[(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate has a molecular weight of 436.48 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate is sourced from PubChem (CID 59991644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).