[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate

C20H38O7PS- — CID 59914649

IUPAC[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate
SMILESCC(C)OC[C@H]1C(CO)[C@@H](C)C[C@H]1OP(=O)([O-])SC[C@H]1O[C@@H](C)C[C@H]1OC(C)C
InChIInChI=1S/C20H39O7PS/c1-12(2)24-10-17-16(9-21)14(5)7-18(17)27-28(22,23)29-11-20-19(25-13(3)4)8-15(6)26-20/h12-21H,7-11H2,1-6H3,(H,22,23)/p-1/t14-,15-,16?,17-,18+,19+,20+/m0/s1
InChIKeyBLIOKBAUQUGHIV-KZUAWTGHSA-M
MW453.56 g/mol
LogP3.23
Rot. Bonds11

About [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate

[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate (PubChem CID 59914649) has the molecular formula C20H38O7PS- and a molecular weight of 453.56 g/mol. Its IUPAC name is [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate.

Molecular Properties

Compound Name[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate
PubChem CID59914649
Molecular FormulaC20H38O7PS-
Molecular Weight453.56 g/mol
Exact Mass453.21
IUPAC Name[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate
SMILESCC(C)OC[C@H]1C(CO)[C@@H](C)C[C@H]1OP(=O)([O-])SC[C@H]1O[C@@H](C)C[C@H]1OC(C)C
InChIInChI=1S/C20H39O7PS/c1-12(2)24-10-17-16(9-21)14(5)7-18(17)27-28(22,23)29-11-20-19(25-13(3)4)8-15(6)26-20/h12-21H,7-11H2,1-6H3,(H,22,23)/p-1/t14-,15-,16?,17-,18+,19+,20+/m0/s1
InChIKeyBLIOKBAUQUGHIV-KZUAWTGHSA-M
XLogP3.23
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate?
The IUPAC name of [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate (CID 59914649) is [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate.
What is the SMILES notation for [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate?
The canonical SMILES for [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate is CC(C)OC[C@H]1C(CO)[C@@H](C)C[C@H]1OP(=O)([O-])SC[C@H]1O[C@@H](C)C[C@H]1OC(C)C.
What is the InChIKey of [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate?
The InChIKey is BLIOKBAUQUGHIV-KZUAWTGHSA-M. The full InChI is InChI=1S/C20H39O7PS/c1-12(2)24-10-17-16(9-21)14(5)7-18(17)27-28(22,23)29-11-20-19(25-13(3)4)8-15(6)26-20/h12-21H,7-11H2,1-6H3,(H,22,23)/p-1/t14-,15-,16?,17-,18+,19+,20+/m0/s1.
What are the key properties of [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate?
[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate has a molecular weight of 453.56 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate is sourced from PubChem (CID 59914649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).