[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate

C20H30O6 — CID 163568957

IUPAC[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(O)OC1CCCCC1
InChIInChI=1S/C20H30O6/c1-3-10(2)18(21)25-16-12-9-13-15(20(23)26-17(13)16)14(12)19(22)24-11-7-5-4-6-8-11/h10-17,19,22H,3-9H2,1-2H3
InChIKeyFXPCXMSCEVTWNG-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.42
Rot. Bonds6

About [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate

[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate (PubChem CID 163568957) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
PubChem CID163568957
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(O)OC1CCCCC1
InChIInChI=1S/C20H30O6/c1-3-10(2)18(21)25-16-12-9-13-15(20(23)26-17(13)16)14(12)19(22)24-11-7-5-4-6-8-11/h10-17,19,22H,3-9H2,1-2H3
InChIKeyFXPCXMSCEVTWNG-UHFFFAOYSA-N
XLogP2.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate?
The IUPAC name of [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate (CID 163568957) is [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate?
The canonical SMILES for [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(O)OC1CCCCC1.
What is the InChIKey of [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate?
The InChIKey is FXPCXMSCEVTWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-3-10(2)18(21)25-16-12-9-13-15(20(23)26-17(13)16)14(12)19(22)24-11-7-5-4-6-8-11/h10-17,19,22H,3-9H2,1-2H3.
What are the key properties of [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate?
[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate has a molecular weight of 366.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 163568957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).