trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol

C13H25O4P — CID 23420153

IUPACtrans-(1S,2R)-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-/m1/s1
InChIKeyAOMQAYCNXUTDRS-CHWSQXEVSA-N
MW276.31 g/mol
LogP3.50
Rot. Bonds7

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

trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol (PubChem CID 23420153) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol
PubChem CID23420153
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Nametrans-(1S,2R)-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-/m1/s1
InChIKeyAOMQAYCNXUTDRS-CHWSQXEVSA-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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Related Compounds

1-[(1R,2R)-2-diethoxyphosphoryl-1-hydroxycyclopentyl]propan-2-one
CID 23420164
(1R)-2-methyl-1-prop-2-enylcyclopentan-1-ol
CID 147800064
1-(2-hydroxy-2-prop-2-enylcyclohexyl)-2-methylprop-2-en-1-one
CID 138975442
(5S,10R)-10-diethoxyphosphoryl-4-(2-methoxyphenyl)spiro[4.5]decane
CID 134830544
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729
2-tert-butyl-1-(ethoxymethyl)cyclohexan-1-ol
CID 79568315
2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol
CID 10449722
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 118435755
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 158001531
but-1-ene;1-[(E)-3-methoxyprop-2-enyl]-2-methylcyclohexan-1-ol;N-methylmethanamine
CID 142544115
1-ethyl-1-prop-2-enylcyclobutane
CID 123404506
2-(1-hydroxy-2-methoxycyclohexyl)acetaldehyde
CID 106875208

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol (CID 23420153) is trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-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 trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol?
The InChIKey is AOMQAYCNXUTDRS-CHWSQXEVSA-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-/m1/s1.
What are the key properties of trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol?
trans-(1S,2R)-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 trans-(1S,2R)-2-diethoxyphosphoryl-1-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 23420153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).