[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate

C29H38O6 — CID 137401720

IUPAC[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate
SMILESCC1CCC2C1C(OC(=O)/C=C/c1ccccc1)C1(C3CCCCC3)CC(OC(=O)CO)C2(C)O1
InChIInChI=1S/C29H38O6/c1-19-13-15-22-26(19)27(34-24(31)16-14-20-9-5-3-6-10-20)29(21-11-7-4-8-12-21)17-23(28(22,2)35-29)33-25(32)18-30/h3,5-6,9-10,14,16,19,21-23,26-27,30H,4,7-8,11-13,15,17-18H2,1-2H3/b16-14+
InChIKeyJXFQQIYBAMHDFG-JQIJEIRASA-N
MW482.62 g/mol
LogP4.69
Rot. Bonds6

About [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate

[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 137401720) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID137401720
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate
SMILESCC1CCC2C1C(OC(=O)/C=C/c1ccccc1)C1(C3CCCCC3)CC(OC(=O)CO)C2(C)O1
InChIInChI=1S/C29H38O6/c1-19-13-15-22-26(19)27(34-24(31)16-14-20-9-5-3-6-10-20)29(21-11-7-4-8-12-21)17-23(28(22,2)35-29)33-25(32)18-30/h3,5-6,9-10,14,16,19,21-23,26-27,30H,4,7-8,11-13,15,17-18H2,1-2H3/b16-14+
InChIKeyJXFQQIYBAMHDFG-JQIJEIRASA-N
XLogP4.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate (CID 137401720) is [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate is CC1CCC2C1C(OC(=O)/C=C/c1ccccc1)C1(C3CCCCC3)CC(OC(=O)CO)C2(C)O1.
What is the InChIKey of [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is JXFQQIYBAMHDFG-JQIJEIRASA-N. The full InChI is InChI=1S/C29H38O6/c1-19-13-15-22-26(19)27(34-24(31)16-14-20-9-5-3-6-10-20)29(21-11-7-4-8-12-21)17-23(28(22,2)35-29)33-25(32)18-30/h3,5-6,9-10,14,16,19,21-23,26-27,30H,4,7-8,11-13,15,17-18H2,1-2H3/b16-14+.
What are the key properties of [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate?
[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 482.62 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 137401720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).