cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol

C13H25O4P — CID 10660075

IUPACcis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@@]1(O)CCCC[C@@H]1P(=O)(OCC)OCC
InChIInChI=1S/C13H25O4P/c1-4-10-13(14)11-8-7-9-12(13)18(15,16-5-2)17-6-3/h4,12,14H,1,5-11H2,2-3H3/t12-,13+/m0/s1
InChIKeyAOMQAYCNXUTDRS-QWHCGFSZSA-N
MW276.31 g/mol
LogP3.50
Rot. Bonds7

About cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol

cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol (PubChem CID 10660075) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol
PubChem CID10660075
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Namecis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@@]1(O)CCCC[C@@H]1P(=O)(OCC)OCC
InChIInChI=1S/C13H25O4P/c1-4-10-13(14)11-8-7-9-12(13)18(15,16-5-2)17-6-3/h4,12,14H,1,5-11H2,2-3H3/t12-,13+/m0/s1
InChIKeyAOMQAYCNXUTDRS-QWHCGFSZSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol (CID 10660075) is cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol is C=CC[C@@]1(O)CCCC[C@@H]1P(=O)(OCC)OCC.
What is the InChIKey of cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol?
The InChIKey is AOMQAYCNXUTDRS-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H25O4P/c1-4-10-13(14)11-8-7-9-12(13)18(15,16-5-2)17-6-3/h4,12,14H,1,5-11H2,2-3H3/t12-,13+/m0/s1.
What are the key properties of cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol?
cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol has a molecular weight of 276.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 10660075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).