(5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate

C22H35O4P — CID 134467022

IUPAC(5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate
SMILESCCC1CCC2C1C(OC(=O)/C=C/C1CCCCC1)C1(P)CC(O)C2(C)O1
InChIInChI=1S/C22H35O4P/c1-3-15-10-11-16-19(15)20(22(27)13-17(23)21(16,2)26-22)25-18(24)12-9-14-7-5-4-6-8-14/h9,12,14-17,19-20,23H,3-8,10-11,13,27H2,1-2H3/b12-9+
InChIKeyBKFWWYMYJKARFF-FMIVXFBMSA-N
MW394.49 g/mol
LogP4.21
Rot. Bonds4

About (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate

(5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate (PubChem CID 134467022) has the molecular formula C22H35O4P and a molecular weight of 394.49 g/mol. Its IUPAC name is (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate.

Molecular Properties

Compound Name(5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate
PubChem CID134467022
Molecular FormulaC22H35O4P
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name(5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate
SMILESCCC1CCC2C1C(OC(=O)/C=C/C1CCCCC1)C1(P)CC(O)C2(C)O1
InChIInChI=1S/C22H35O4P/c1-3-15-10-11-16-19(15)20(22(27)13-17(23)21(16,2)26-22)25-18(24)12-9-14-7-5-4-6-8-14/h9,12,14-17,19-20,23H,3-8,10-11,13,27H2,1-2H3/b12-9+
InChIKeyBKFWWYMYJKARFF-FMIVXFBMSA-N
XLogP4.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate?
The IUPAC name of (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate (CID 134467022) is (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate.
What is the SMILES notation for (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate?
The canonical SMILES for (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate is CCC1CCC2C1C(OC(=O)/C=C/C1CCCCC1)C1(P)CC(O)C2(C)O1.
What is the InChIKey of (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate?
The InChIKey is BKFWWYMYJKARFF-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H35O4P/c1-3-15-10-11-16-19(15)20(22(27)13-17(23)21(16,2)26-22)25-18(24)12-9-14-7-5-4-6-8-14/h9,12,14-17,19-20,23H,3-8,10-11,13,27H2,1-2H3/b12-9+.
What are the key properties of (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate?
(5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate has a molecular weight of 394.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-10-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-cyclohexylprop-2-enoate is sourced from PubChem (CID 134467022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).