[(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid

C19H37O7PS — CID 59925385

IUPAC[(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid
SMILESCC(C)OC[C@@]1(O)C[C@@H](C)CC1OP(=O)(O)SC[C@H]1O[C@@H](C)CC1OC(C)C
InChIInChI=1S/C19H37O7PS/c1-12(2)23-11-19(20)9-14(5)7-18(19)26-27(21,22)28-10-17-16(24-13(3)4)8-15(6)25-17/h12-18,20H,7-11H2,1-6H3,(H,21,22)/t14-,15-,16?,17+,18?,19-/m0/s1
InChIKeyXIZONBZTUJDFJN-NKJULSONSA-N
MW440.54 g/mol
LogP3.76
Rot. Bonds10

About [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid

[(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid (PubChem CID 59925385) has the molecular formula C19H37O7PS and a molecular weight of 440.54 g/mol. Its IUPAC name is [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid.

Molecular Properties

Compound Name[(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid
PubChem CID59925385
Molecular FormulaC19H37O7PS
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name[(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid
SMILESCC(C)OC[C@@]1(O)C[C@@H](C)CC1OP(=O)(O)SC[C@H]1O[C@@H](C)CC1OC(C)C
InChIInChI=1S/C19H37O7PS/c1-12(2)23-11-19(20)9-14(5)7-18(19)26-27(21,22)28-10-17-16(24-13(3)4)8-15(6)25-17/h12-18,20H,7-11H2,1-6H3,(H,21,22)/t14-,15-,16?,17+,18?,19-/m0/s1
InChIKeyXIZONBZTUJDFJN-NKJULSONSA-N
XLogP3.76
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid?
The IUPAC name of [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid (CID 59925385) is [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid.
What is the SMILES notation for [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid?
The canonical SMILES for [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid is CC(C)OC[C@@]1(O)C[C@@H](C)CC1OP(=O)(O)SC[C@H]1O[C@@H](C)CC1OC(C)C.
What is the InChIKey of [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid?
The InChIKey is XIZONBZTUJDFJN-NKJULSONSA-N. The full InChI is InChI=1S/C19H37O7PS/c1-12(2)23-11-19(20)9-14(5)7-18(19)26-27(21,22)28-10-17-16(24-13(3)4)8-15(6)25-17/h12-18,20H,7-11H2,1-6H3,(H,21,22)/t14-,15-,16?,17+,18?,19-/m0/s1.
What are the key properties of [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid?
[(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid has a molecular weight of 440.54 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinic acid is sourced from PubChem (CID 59925385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).