(1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol

C13H23O4P — CID 10636035

IUPAC(1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol
SMILESC=CC[C@@]1(O)C=CCC[C@@H]1P(=O)(OCC)OCC
InChIInChI=1S/C13H23O4P/c1-4-10-13(14)11-8-7-9-12(13)18(15,16-5-2)17-6-3/h4,8,11-12,14H,1,5-7,9-10H2,2-3H3/t12-,13+/m0/s1
InChIKeyNKXNJDAEFCAYNO-QWHCGFSZSA-N
MW274.30 g/mol
LogP3.28
Rot. Bonds7

About (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol

(1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol (PubChem CID 10636035) has the molecular formula C13H23O4P and a molecular weight of 274.30 g/mol. Its IUPAC name is (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol
PubChem CID10636035
Molecular FormulaC13H23O4P
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Name(1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol
SMILESC=CC[C@@]1(O)C=CCC[C@@H]1P(=O)(OCC)OCC
InChIInChI=1S/C13H23O4P/c1-4-10-13(14)11-8-7-9-12(13)18(15,16-5-2)17-6-3/h4,8,11-12,14H,1,5-7,9-10H2,2-3H3/t12-,13+/m0/s1
InChIKeyNKXNJDAEFCAYNO-QWHCGFSZSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.28
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 (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol?
The IUPAC name of (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol (CID 10636035) is (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol is C=CC[C@@]1(O)C=CCC[C@@H]1P(=O)(OCC)OCC.
What is the InChIKey of (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol?
The InChIKey is NKXNJDAEFCAYNO-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H23O4P/c1-4-10-13(14)11-8-7-9-12(13)18(15,16-5-2)17-6-3/h4,8,11-12,14H,1,5-7,9-10H2,2-3H3/t12-,13+/m0/s1.
What are the key properties of (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol?
(1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol has a molecular weight of 274.30 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol is sourced from PubChem (CID 10636035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).