trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol

C14H27O4P — CID 10803430

IUPACtrans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol
SMILESC=CC(C)[C@@]1(O)CCCC[C@@H]1P(=O)(OCC)OCC
InChIInChI=1S/C14H27O4P/c1-5-12(4)14(15)11-9-8-10-13(14)19(16,17-6-2)18-7-3/h5,12-13,15H,1,6-11H2,2-4H3/t12?,13-,14-/m0/s1
InChIKeyMGJTUDNDUQZVID-TTZKSVMKSA-N
MW290.34 g/mol
LogP3.75
Rot. Bonds7

About trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol

trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol (PubChem CID 10803430) has the molecular formula C14H27O4P and a molecular weight of 290.34 g/mol. Its IUPAC name is trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol
PubChem CID10803430
Molecular FormulaC14H27O4P
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Nametrans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol
SMILESC=CC(C)[C@@]1(O)CCCC[C@@H]1P(=O)(OCC)OCC
InChIInChI=1S/C14H27O4P/c1-5-12(4)14(15)11-9-8-10-13(14)19(16,17-6-2)18-7-3/h5,12-13,15H,1,6-11H2,2-4H3/t12?,13-,14-/m0/s1
InChIKeyMGJTUDNDUQZVID-TTZKSVMKSA-N
XLogP3.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.75
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 trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol (CID 10803430) is trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol is C=CC(C)[C@@]1(O)CCCC[C@@H]1P(=O)(OCC)OCC.
What is the InChIKey of trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol?
The InChIKey is MGJTUDNDUQZVID-TTZKSVMKSA-N. The full InChI is InChI=1S/C14H27O4P/c1-5-12(4)14(15)11-9-8-10-13(14)19(16,17-6-2)18-7-3/h5,12-13,15H,1,6-11H2,2-4H3/t12?,13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol?
trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol has a molecular weight of 290.34 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-but-3-en-2-yl-2-diethoxyphosphorylcyclohexan-1-ol is sourced from PubChem (CID 10803430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).