[(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate

C27H42O5 — CID 44576066

IUPAC[(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate
SMILESCC(=O)OC/C(=C\C[C@H]1OC(=O)CC1CO)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C27H42O5/c1-19(11-13-24-20(2)9-7-15-27(24,4)5)8-6-10-22(18-31-21(3)29)12-14-25-23(17-28)16-26(30)32-25/h8,12,23,25,28H,6-7,9-11,13-18H2,1-5H3/b19-8+,22-12-/t23?,25-/m1/s1
InChIKeyMCMNDZVJLXSQIS-HIORQZMCSA-N
MW446.63 g/mol
LogP5.82
Rot. Bonds11

About [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate

[(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate (PubChem CID 44576066) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate.

Molecular Properties

Compound Name[(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate
PubChem CID44576066
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate
SMILESCC(=O)OC/C(=C\C[C@H]1OC(=O)CC1CO)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C27H42O5/c1-19(11-13-24-20(2)9-7-15-27(24,4)5)8-6-10-22(18-31-21(3)29)12-14-25-23(17-28)16-26(30)32-25/h8,12,23,25,28H,6-7,9-11,13-18H2,1-5H3/b19-8+,22-12-/t23?,25-/m1/s1
InChIKeyMCMNDZVJLXSQIS-HIORQZMCSA-N
XLogP5.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate?
The IUPAC name of [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate (CID 44576066) is [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate.
What is the SMILES notation for [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate?
The canonical SMILES for [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate is CC(=O)OC/C(=C\C[C@H]1OC(=O)CC1CO)CC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate?
The InChIKey is MCMNDZVJLXSQIS-HIORQZMCSA-N. The full InChI is InChI=1S/C27H42O5/c1-19(11-13-24-20(2)9-7-15-27(24,4)5)8-6-10-22(18-31-21(3)29)12-14-25-23(17-28)16-26(30)32-25/h8,12,23,25,28H,6-7,9-11,13-18H2,1-5H3/b19-8+,22-12-/t23?,25-/m1/s1.
What are the key properties of [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate?
[(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate has a molecular weight of 446.63 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate is sourced from PubChem (CID 44576066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).