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

C19H36O7PS- — CID 59905741

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

[(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate (PubChem CID 59905741) has the molecular formula C19H36O7PS- and a molecular weight of 439.53 g/mol. Its IUPAC name is [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate.

Molecular Properties

• Compound Name: [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate
• PubChem CID: 59905741
• Molecular Formula: C19H36O7PS-
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.19
• IUPAC Name: [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate
• SMILES: CC(C)OC[C@@H]1C(OP(=O)([O-])SC[C@H]2O[C@@H](C)CC2OC(C)C)C[C@H](C)C1O
• InChI: InChI=1S/C19H37O7PS/c1-11(2)23-9-15-16(7-13(5)19(15)20)26-27(21,22)28-10-18-17(24-12(3)4)8-14(6)25-18/h11-20H,7-10H2,1-6H3,(H,21,22)/p-1/t13-,14-,15+,16?,17?,18+,19?/m0/s1
• InChIKey: ISUYPXKARQAZEP-NYKIRBBISA-M
• XLogP: 2.99
• TPSA: 97.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate?

The IUPAC name of [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate (CID 59905741) is [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate.

What is the SMILES notation for [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate?

The canonical SMILES for [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate is CC(C)OC[C@@H]1C(OP(=O)([O-])SC[C@H]2O[C@@H](C)CC2OC(C)C)C[C@H](C)C1O.

What is the InChIKey of [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate?

The InChIKey is ISUYPXKARQAZEP-NYKIRBBISA-M. The full InChI is InChI=1S/C19H37O7PS/c1-11(2)23-9-15-16(7-13(5)19(15)20)26-27(21,22)28-10-18-17(24-12(3)4)8-14(6)25-18/h11-20H,7-10H2,1-6H3,(H,21,22)/p-1/t13-,14-,15+,16?,17?,18+,19?/m0/s1.

What are the key properties of [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate?

[(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate has a molecular weight of 439.53 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-3-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate is sourced from PubChem (CID 59905741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).