2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid

C12H26O8P2 — CID 170364515

IUPAC2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid
SMILESCO[C@@H]1[C@H](OP(=O)(O)OC(C)C)[C@@H](CCP(=O)(O)O)C[C@@H]1C
InChIInChI=1S/C12H26O8P2/c1-8(2)19-22(16,17)20-12-10(5-6-21(13,14)15)7-9(3)11(12)18-4/h8-12H,5-7H2,1-4H3,(H,16,17)(H2,13,14,15)/t9-,10-,11-,12+/m0/s1
InChIKeyZMUCZFUMIALIPW-FIQHERPVSA-N
MW360.28 g/mol
LogP2.14
Rot. Bonds8

About 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid

2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid (PubChem CID 170364515) has the molecular formula C12H26O8P2 and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid
PubChem CID170364515
Molecular FormulaC12H26O8P2
Molecular Weight360.28 g/mol
Exact Mass360.11
IUPAC Name2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid
SMILESCO[C@@H]1[C@H](OP(=O)(O)OC(C)C)[C@@H](CCP(=O)(O)O)C[C@@H]1C
InChIInChI=1S/C12H26O8P2/c1-8(2)19-22(16,17)20-12-10(5-6-21(13,14)15)7-9(3)11(12)18-4/h8-12H,5-7H2,1-4H3,(H,16,17)(H2,13,14,15)/t9-,10-,11-,12+/m0/s1
InChIKeyZMUCZFUMIALIPW-FIQHERPVSA-N
XLogP2.14
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid?
The IUPAC name of 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid (CID 170364515) is 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid.
What is the SMILES notation for 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid?
The canonical SMILES for 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid is CO[C@@H]1[C@H](OP(=O)(O)OC(C)C)[C@@H](CCP(=O)(O)O)C[C@@H]1C.
What is the InChIKey of 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid?
The InChIKey is ZMUCZFUMIALIPW-FIQHERPVSA-N. The full InChI is InChI=1S/C12H26O8P2/c1-8(2)19-22(16,17)20-12-10(5-6-21(13,14)15)7-9(3)11(12)18-4/h8-12H,5-7H2,1-4H3,(H,16,17)(H2,13,14,15)/t9-,10-,11-,12+/m0/s1.
What are the key properties of 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid?
2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid has a molecular weight of 360.28 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid is sourced from PubChem (CID 170364515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).