ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate

C19H29O6P — CID 102285624

IUPACethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)[C@H](P(=O)(OCC)OCC)CC[C@H]1c1ccccc1
InChIInChI=1S/C19H29O6P/c1-4-23-19(21)17-15(14-10-8-7-9-11-14)12-13-16(18(17)20)26(22,24-5-2)25-6-3/h7-11,15-18,20H,4-6,12-13H2,1-3H3/t15-,16+,17-,18-/m0/s1
InChIKeyWAABGDUGPLJIJL-MHORFTMASA-N
MW384.41 g/mol
LogP3.74
Rot. Bonds8

About ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate

ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate (PubChem CID 102285624) has the molecular formula C19H29O6P and a molecular weight of 384.41 g/mol. Its IUPAC name is ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate
PubChem CID102285624
Molecular FormulaC19H29O6P
Molecular Weight384.41 g/mol
Exact Mass384.17
IUPAC Nameethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)[C@H](P(=O)(OCC)OCC)CC[C@H]1c1ccccc1
InChIInChI=1S/C19H29O6P/c1-4-23-19(21)17-15(14-10-8-7-9-11-14)12-13-16(18(17)20)26(22,24-5-2)25-6-3/h7-11,15-18,20H,4-6,12-13H2,1-3H3/t15-,16+,17-,18-/m0/s1
InChIKeyWAABGDUGPLJIJL-MHORFTMASA-N
XLogP3.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.74
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

ethyl (1S,2S,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate
CID 102285618
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene
CID 101053260
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate
CID 102302294
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate (CID 102285624) is ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](O)[C@H](P(=O)(OCC)OCC)CC[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate?
The InChIKey is WAABGDUGPLJIJL-MHORFTMASA-N. The full InChI is InChI=1S/C19H29O6P/c1-4-23-19(21)17-15(14-10-8-7-9-11-14)12-13-16(18(17)20)26(22,24-5-2)25-6-3/h7-11,15-18,20H,4-6,12-13H2,1-3H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate?
ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 102285624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).