(1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one

C20H22O3 — CID 135023502

IUPAC(1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one
SMILESO=C1[C@H]2C=C[C@@]3(C(OCc4ccccc4)CCC[C@@H]3C2)C12CO2
InChIInChI=1S/C20H22O3/c21-18-15-9-10-19(20(18)13-23-20)16(11-15)7-4-8-17(19)22-12-14-5-2-1-3-6-14/h1-3,5-6,9-10,15-17H,4,7-8,11-13H2/t15-,16+,17?,19+,20?/m0/s1
InChIKeyAMQOOPDWWCSAJK-AYBCRXQHSA-N
MW310.39 g/mol
LogP3.29
Rot. Bonds3

About (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one

(1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one (PubChem CID 135023502) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one.

Molecular Properties

Compound Name(1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one
PubChem CID135023502
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one
SMILESO=C1[C@H]2C=C[C@@]3(C(OCc4ccccc4)CCC[C@@H]3C2)C12CO2
InChIInChI=1S/C20H22O3/c21-18-15-9-10-19(20(18)13-23-20)16(11-15)7-4-8-17(19)22-12-14-5-2-1-3-6-14/h1-3,5-6,9-10,15-17H,4,7-8,11-13H2/t15-,16+,17?,19+,20?/m0/s1
InChIKeyAMQOOPDWWCSAJK-AYBCRXQHSA-N
XLogP3.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate
CID 118734589
benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
CID 155561592
benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
CID 155565933
4,4-dimethyl-3'-phenylspiro[3H-naphthalene-2,2'-oxirane]-1-one
CID 314722
(2-oxo-2-phenylmethoxyethyl) (2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
CID 145965212
1-Adamantyl(3-(4-fluorophenyl)-2-oxiranyl)methanone
CID 386285
(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,4'-oxolane]-3'-one
CID 138971841
methyl (1R,2S,3R,4S)-1-phenyl-3,4-epoxi-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 11000447
(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
CID 10621624
(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10870752
1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 134882748
(8R)-1-(phenylmethoxymethyl)tricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-one
CID 134950078

Frequently Asked Questions

What is the IUPAC name of (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one?
The IUPAC name of (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one (CID 135023502) is (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one.
What is the SMILES notation for (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one?
The canonical SMILES for (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one is O=C1[C@H]2C=C[C@@]3(C(OCc4ccccc4)CCC[C@@H]3C2)C12CO2.
What is the InChIKey of (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one?
The InChIKey is AMQOOPDWWCSAJK-AYBCRXQHSA-N. The full InChI is InChI=1S/C20H22O3/c21-18-15-9-10-19(20(18)13-23-20)16(11-15)7-4-8-17(19)22-12-14-5-2-1-3-6-14/h1-3,5-6,9-10,15-17H,4,7-8,11-13H2/t15-,16+,17?,19+,20?/m0/s1.
What are the key properties of (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one?
(1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one has a molecular weight of 310.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'R,8'R)-2'-phenylmethoxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one is sourced from PubChem (CID 135023502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).