[(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate

C17H29O7P — CID 10022388

IUPAC[(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCCOP(=O)(CC1=CC[C@@H](COC(C)=O)[C@H](COC(C)=O)C1)OCC
InChIInChI=1S/C17H29O7P/c1-5-23-25(20,24-6-2)12-15-7-8-16(10-21-13(3)18)17(9-15)11-22-14(4)19/h7,16-17H,5-6,8-12H2,1-4H3/t16-,17-/m0/s1
InChIKeyFIOOJKPQDPXPQT-IRXDYDNUSA-N
MW376.39 g/mol
LogP3.33
Rot. Bonds10

About [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate

[(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate (PubChem CID 10022388) has the molecular formula C17H29O7P and a molecular weight of 376.39 g/mol. Its IUPAC name is [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate
PubChem CID10022388
Molecular FormulaC17H29O7P
Molecular Weight376.39 g/mol
Exact Mass376.17
IUPAC Name[(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCCOP(=O)(CC1=CC[C@@H](COC(C)=O)[C@H](COC(C)=O)C1)OCC
InChIInChI=1S/C17H29O7P/c1-5-23-25(20,24-6-2)12-15-7-8-16(10-21-13(3)18)17(9-15)11-22-14(4)19/h7,16-17H,5-6,8-12H2,1-4H3/t16-,17-/m0/s1
InChIKeyFIOOJKPQDPXPQT-IRXDYDNUSA-N
XLogP3.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate
CID 141413650
[(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate
CID 100942467
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
[(1S,2S)-2-ethylcyclopentyl]methyl acetate
CID 91697713
(4R,6Z)-6-[diethoxyphosphoryl(fluoro)methylidene]-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11120179
[(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate
CID 142587032
2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 174618701
[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate
CID 15835070
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate (CID 10022388) is [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate is CCOP(=O)(CC1=CC[C@@H](COC(C)=O)[C@H](COC(C)=O)C1)OCC.
What is the InChIKey of [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate?
The InChIKey is FIOOJKPQDPXPQT-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H29O7P/c1-5-23-25(20,24-6-2)12-15-7-8-16(10-21-13(3)18)17(9-15)11-22-14(4)19/h7,16-17H,5-6,8-12H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate?
[(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate has a molecular weight of 376.39 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-(acetyloxymethyl)-4-(diethoxyphosphorylmethyl)cyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 10022388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).