(1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one

C21H20O2 — CID 102064529

IUPAC(1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one
SMILESO=C1O[C@H]2CC3[C@H](C2)C1[C@H](c1ccccc1)[C@H]3c1ccccc1
InChIInChI=1S/C21H20O2/c22-21-20-17-12-15(23-21)11-16(17)18(13-7-3-1-4-8-13)19(20)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16?,17-,18-,19+,20?/m0/s1
InChIKeyZELHFNSIJMDNAC-QFDNIRHVSA-N
MW304.39 g/mol
LogP4.14
Rot. Bonds2

About (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one

(1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one (PubChem CID 102064529) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one.

Molecular Properties

Compound Name(1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one
PubChem CID102064529
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one
SMILESO=C1O[C@H]2CC3[C@H](C2)C1[C@H](c1ccccc1)[C@H]3c1ccccc1
InChIInChI=1S/C21H20O2/c22-21-20-17-12-15(23-21)11-16(17)18(13-7-3-1-4-8-13)19(20)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16?,17-,18-,19+,20?/m0/s1
InChIKeyZELHFNSIJMDNAC-QFDNIRHVSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one?
The IUPAC name of (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one (CID 102064529) is (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one.
What is the SMILES notation for (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one?
The canonical SMILES for (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one is O=C1O[C@H]2CC3[C@H](C2)C1[C@H](c1ccccc1)[C@H]3c1ccccc1.
What is the InChIKey of (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one?
The InChIKey is ZELHFNSIJMDNAC-QFDNIRHVSA-N. The full InChI is InChI=1S/C21H20O2/c22-21-20-17-12-15(23-21)11-16(17)18(13-7-3-1-4-8-13)19(20)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16?,17-,18-,19+,20?/m0/s1.
What are the key properties of (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one?
(1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one has a molecular weight of 304.39 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one is sourced from PubChem (CID 102064529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).