[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene

C20H34O6P2 — CID 101053260

IUPAC[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene
SMILESCCOP(=O)(C[C@H]1CC[C@@H](c2ccccc2)[C@@H]1P(=O)(OCC)OCC)OCC
InChIInChI=1S/C20H34O6P2/c1-5-23-27(21,24-6-2)16-18-14-15-19(17-12-10-9-11-13-17)20(18)28(22,25-7-3)26-8-4/h9-13,18-20H,5-8,14-16H2,1-4H3/t18-,19+,20-/m1/s1
InChIKeyHQLLQLSAFOUVII-HSALFYBXSA-N
MW432.43 g/mol
LogP6.08
Rot. Bonds12

About [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene

[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene (PubChem CID 101053260) has the molecular formula C20H34O6P2 and a molecular weight of 432.43 g/mol. Its IUPAC name is [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene.

Molecular Properties

Compound Name[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene
PubChem CID101053260
Molecular FormulaC20H34O6P2
Molecular Weight432.43 g/mol
Exact Mass432.18
IUPAC Name[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene
SMILESCCOP(=O)(C[C@H]1CC[C@@H](c2ccccc2)[C@@H]1P(=O)(OCC)OCC)OCC
InChIInChI=1S/C20H34O6P2/c1-5-23-27(21,24-6-2)16-18-14-15-19(17-12-10-9-11-13-17)20(18)28(22,25-7-3)26-8-4/h9-13,18-20H,5-8,14-16H2,1-4H3/t18-,19+,20-/m1/s1
InChIKeyHQLLQLSAFOUVII-HSALFYBXSA-N
XLogP6.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
ethyl (1S,2S,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate
CID 102285618
ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate
CID 102285624
[(2S,3S)-3-(diethoxyphosphorylmethyl)-5-phenylsulfanyloxolan-2-yl]methanol
CID 10893744
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
5-diethoxyphosphoryl-2-phenyl-3,4-dihydro-2H-pyran
CID 11748465
2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile
CID 159753870
2-diethoxyphosphoryl-1-phenylpyrrolidine
CID 134967267
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469
[(1S,2S)-2-phenylcyclobutyl]methanol
CID 99991987
[(1R,2R)-2-phenylcyclobutyl]methanamine
CID 121206987

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene?
The IUPAC name of [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene (CID 101053260) is [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene.
What is the SMILES notation for [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene?
The canonical SMILES for [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene is CCOP(=O)(C[C@H]1CC[C@@H](c2ccccc2)[C@@H]1P(=O)(OCC)OCC)OCC.
What is the InChIKey of [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene?
The InChIKey is HQLLQLSAFOUVII-HSALFYBXSA-N. The full InChI is InChI=1S/C20H34O6P2/c1-5-23-27(21,24-6-2)16-18-14-15-19(17-12-10-9-11-13-17)20(18)28(22,25-7-3)26-8-4/h9-13,18-20H,5-8,14-16H2,1-4H3/t18-,19+,20-/m1/s1.
What are the key properties of [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene?
[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene has a molecular weight of 432.43 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene is sourced from PubChem (CID 101053260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).