(1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol

C15H27O4P — CID 23420163

IUPAC(1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol
SMILESC=CC(C)(C)[C@]1(O)C=CCC[C@H]1P(=O)(OCC)OCC
InChIInChI=1S/C15H27O4P/c1-6-14(4,5)15(16)12-10-9-11-13(15)20(17,18-7-2)19-8-3/h6,10,12-13,16H,1,7-9,11H2,2-5H3/t13-,15+/m1/s1
InChIKeyYUZISRKOFZLTRU-HIFRSBDPSA-N
MW302.35 g/mol
LogP3.91
Rot. Bonds7

About (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol

(1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol (PubChem CID 23420163) has the molecular formula C15H27O4P and a molecular weight of 302.35 g/mol. Its IUPAC name is (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol
PubChem CID23420163
Molecular FormulaC15H27O4P
Molecular Weight302.35 g/mol
Exact Mass302.16
IUPAC Name(1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol
SMILESC=CC(C)(C)[C@]1(O)C=CCC[C@H]1P(=O)(OCC)OCC
InChIInChI=1S/C15H27O4P/c1-6-14(4,5)15(16)12-10-9-11-13(15)20(17,18-7-2)19-8-3/h6,10,12-13,16H,1,7-9,11H2,2-5H3/t13-,15+/m1/s1
InChIKeyYUZISRKOFZLTRU-HIFRSBDPSA-N
XLogP3.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.91
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-(1-Diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol
CID 10516587
1-(Diethoxyphosphorylmethyl)-3-methylcyclohex-2-en-1-ol
CID 10539396
(1R,6S)-6-diethoxyphosphoryl-1-prop-2-enylcyclohex-2-en-1-ol
CID 10636035
1-(1-Diethoxyphosphorylprop-2-enyl)-3-methylcyclohex-2-en-1-ol
CID 10637080
1-(Diethoxyphosphorylmethyl)cyclohex-2-en-1-ol
CID 15155086
(1R,6R)-1-but-3-en-2-yl-6-diethoxyphosphorylcyclohex-2-en-1-ol
CID 23420161
Butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium
CID 67826737
4-[Bis(6-methylheptoxy)phosphorylmethyl]-1,5-ditert-butylcyclohexa-2,4-dien-1-ol
CID 88466510
1,6-Ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol
CID 88704683
(3,5-Ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid
CID 118579747
(3,5-Ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid
CID 141022268
(4-Butyl-4-hydroxycyclohexa-1,5-dien-1-yl)methyl-propan-2-yloxyphosphinic acid
CID 152134863

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol?
The IUPAC name of (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol (CID 23420163) is (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol.
What is the SMILES notation for (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol?
The canonical SMILES for (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol is C=CC(C)(C)[C@]1(O)C=CCC[C@H]1P(=O)(OCC)OCC.
What is the InChIKey of (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol?
The InChIKey is YUZISRKOFZLTRU-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H27O4P/c1-6-14(4,5)15(16)12-10-9-11-13(15)20(17,18-7-2)19-8-3/h6,10,12-13,16H,1,7-9,11H2,2-5H3/t13-,15+/m1/s1.
What are the key properties of (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol?
(1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol has a molecular weight of 302.35 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol is sourced from PubChem (CID 23420163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).