ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate

C18H25O6P — CID 53244056

IUPACethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(C(O)c2ccccc2)CCC1P(=O)(OC)OC
InChIInChI=1S/C18H25O6P/c1-4-24-18(20)15-12-14(17(19)13-8-6-5-7-9-13)10-11-16(15)25(21,22-2)23-3/h5-9,12,14,16-17,19H,4,10-11H2,1-3H3
InChIKeyKHKINESUUIUAPJ-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.47
Rot. Bonds7

About ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate

ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate (PubChem CID 53244056) has the molecular formula C18H25O6P and a molecular weight of 368.37 g/mol. Its IUPAC name is ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate
PubChem CID53244056
Molecular FormulaC18H25O6P
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Nameethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(C(O)c2ccccc2)CCC1P(=O)(OC)OC
InChIInChI=1S/C18H25O6P/c1-4-24-18(20)15-12-14(17(19)13-8-6-5-7-9-13)10-11-16(15)25(21,22-2)23-3/h5-9,12,14,16-17,19H,4,10-11H2,1-3H3
InChIKeyKHKINESUUIUAPJ-UHFFFAOYSA-N
XLogP3.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 164675466
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ethyl 2-hydroxy-2-phenylacetate
CID 90673198
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CID 759476
diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
CID 135055362
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CID 11481451
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 101423179
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 11414835
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818

Frequently Asked Questions

What is the IUPAC name of ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate (CID 53244056) is ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CC(C(O)c2ccccc2)CCC1P(=O)(OC)OC.
What is the InChIKey of ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate?
The InChIKey is KHKINESUUIUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O6P/c1-4-24-18(20)15-12-14(17(19)13-8-6-5-7-9-13)10-11-16(15)25(21,22-2)23-3/h5-9,12,14,16-17,19H,4,10-11H2,1-3H3.
What are the key properties of ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate?
ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate has a molecular weight of 368.37 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 53244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).