5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

C23H26O3 — CID 163966225

IUPAC5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESO=C1CCC2CC(OCc3ccccc3)C(OCc3ccccc3)CC12
InChIInChI=1S/C23H26O3/c24-21-12-11-19-13-22(25-15-17-7-3-1-4-8-17)23(14-20(19)21)26-16-18-9-5-2-6-10-18/h1-10,19-20,22-23H,11-16H2
InChIKeySLZZPXNFHZQYPI-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.55
Rot. Bonds6

About 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (PubChem CID 163966225) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.

Molecular Properties

Compound Name5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
PubChem CID163966225
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESO=C1CCC2CC(OCc3ccccc3)C(OCc3ccccc3)CC12
InChIInChI=1S/C23H26O3/c24-21-12-11-19-13-22(25-15-17-7-3-1-4-8-17)23(14-20(19)21)26-16-18-9-5-2-6-10-18/h1-10,19-20,22-23H,11-16H2
InChIKeySLZZPXNFHZQYPI-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
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4,4-dideuterio-2-phenylmethoxycyclopentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The IUPAC name of 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (CID 163966225) is 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.
What is the SMILES notation for 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The canonical SMILES for 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is O=C1CCC2CC(OCc3ccccc3)C(OCc3ccccc3)CC12.
What is the InChIKey of 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The InChIKey is SLZZPXNFHZQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c24-21-12-11-19-13-22(25-15-17-7-3-1-4-8-17)23(14-20(19)21)26-16-18-9-5-2-6-10-18/h1-10,19-20,22-23H,11-16H2.
What are the key properties of 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one has a molecular weight of 350.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is sourced from PubChem (CID 163966225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).