[(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate

C12H21O6P — CID 15024500

IUPAC[(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate
SMILESCCOP(=O)(CO[C@@H]1C=C[C@H](OC(C)=O)C1)OCC
InChIInChI=1S/C12H21O6P/c1-4-16-19(14,17-5-2)9-15-11-6-7-12(8-11)18-10(3)13/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyLVFZBQWOJXSMOY-NEPJUHHUSA-N
MW292.27 g/mol
LogP2.49
Rot. Bonds8

About [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate

[(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate (PubChem CID 15024500) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate
PubChem CID15024500
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name[(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate
SMILESCCOP(=O)(CO[C@@H]1C=C[C@H](OC(C)=O)C1)OCC
InChIInChI=1S/C12H21O6P/c1-4-16-19(14,17-5-2)9-15-11-6-7-12(8-11)18-10(3)13/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyLVFZBQWOJXSMOY-NEPJUHHUSA-N
XLogP2.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-3,5-Diacetoxy-1-cyclopentene
CID 10192610
cis-4-Cyclopentene-1,3-diol diacetate
CID 4432410
[(1R,4S)-4-propanoyloxycyclopent-2-en-1-yl] propanoate
CID 13577481
[(4S)-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 17757246
[(1R,5R,6S)-5,6-diacetyloxy-3-dimethoxyphosphorylcyclohex-3-en-1-yl] acetate
CID 101510346
(1s,4r)-cis-1-Trideuteroacetoxy-4-acetoxy-cyclopent-2-ene
CID 129829183
ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate
CID 134830859
[(1R,4S)-4-[di(propan-2-yloxy)phosphorylmethyl]cyclopent-2-en-1-yl] acetate
CID 135037236
[(Z,2R)-5-diethoxyphosphoryloxypent-3-en-2-yl] acetate
CID 135042741
[(2R,3S,6S)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10914236
[(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11141801
(3-Dimethoxyphosphorylcyclohex-2-en-1-yl) acetate
CID 14784184

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate (CID 15024500) is [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate is CCOP(=O)(CO[C@@H]1C=C[C@H](OC(C)=O)C1)OCC.
What is the InChIKey of [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate?
The InChIKey is LVFZBQWOJXSMOY-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H21O6P/c1-4-16-19(14,17-5-2)9-15-11-6-7-12(8-11)18-10(3)13/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate?
[(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate has a molecular weight of 292.27 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 15024500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).