ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate

C12H21O5P — CID 23422018

IUPACethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)CC[C@@H]1P(=O)(OC)OC
InChIInChI=1S/C12H21O5P/c1-5-17-12(13)10-8-9(2)6-7-11(10)18(14,15-3)16-4/h8-9,11H,5-7H2,1-4H3/t9-,11+/m1/s1
InChIKeyFMWGUDGCYXYSHK-KOLCDFICSA-N
MW276.27 g/mol
LogP2.76
Rot. Bonds5

About ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate

ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate (PubChem CID 23422018) has the molecular formula C12H21O5P and a molecular weight of 276.27 g/mol. Its IUPAC name is ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate
PubChem CID23422018
Molecular FormulaC12H21O5P
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Nameethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)CC[C@@H]1P(=O)(OC)OC
InChIInChI=1S/C12H21O5P/c1-5-17-12(13)10-8-9(2)6-7-11(10)18(14,15-3)16-4/h8-9,11H,5-7H2,1-4H3/t9-,11+/m1/s1
InChIKeyFMWGUDGCYXYSHK-KOLCDFICSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate (CID 23422018) is ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](C)CC[C@@H]1P(=O)(OC)OC.
What is the InChIKey of ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate?
The InChIKey is FMWGUDGCYXYSHK-KOLCDFICSA-N. The full InChI is InChI=1S/C12H21O5P/c1-5-17-12(13)10-8-9(2)6-7-11(10)18(14,15-3)16-4/h8-9,11H,5-7H2,1-4H3/t9-,11+/m1/s1.
What are the key properties of ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate?
ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate has a molecular weight of 276.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 23422018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).