1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone

C20H23NO3 — CID 44521789

IUPAC1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@H]2OC[C@]3(CO)CC=C(C)[C@H]2C3)c2ccccc21
InChIInChI=1S/C20H23NO3/c1-13-7-8-20(11-22)9-16(13)19(24-12-20)17-10-21(14(2)23)18-6-4-3-5-15(17)18/h3-7,10,16,19,22H,8-9,11-12H2,1-2H3/t16-,19+,20-/m1/s1
InChIKeyXHTIJZPFYODHFZ-LSTHTHJFSA-N
MW325.41 g/mol
LogP3.71
Rot. Bonds2

About 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone

1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone (PubChem CID 44521789) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone
PubChem CID44521789
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@H]2OC[C@]3(CO)CC=C(C)[C@H]2C3)c2ccccc21
InChIInChI=1S/C20H23NO3/c1-13-7-8-20(11-22)9-16(13)19(24-12-20)17-10-21(14(2)23)18-6-4-3-5-15(17)18/h3-7,10,16,19,22H,8-9,11-12H2,1-2H3/t16-,19+,20-/m1/s1
InChIKeyXHTIJZPFYODHFZ-LSTHTHJFSA-N
XLogP3.71
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(hydroxymethyl)indol-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone (CID 44521789) is 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone is CC(=O)n1cc([C@H]2OC[C@]3(CO)CC=C(C)[C@H]2C3)c2ccccc21.
What is the InChIKey of 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone?
The InChIKey is XHTIJZPFYODHFZ-LSTHTHJFSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13-7-8-20(11-22)9-16(13)19(24-12-20)17-10-21(14(2)23)18-6-4-3-5-15(17)18/h3-7,10,16,19,22H,8-9,11-12H2,1-2H3/t16-,19+,20-/m1/s1.
What are the key properties of 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone?
1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone has a molecular weight of 325.41 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone is sourced from PubChem (CID 44521789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).