(1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H22O4 — CID 66709748

IUPAC(1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(OCc2ccccc2)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C24H22O4/c1-13-10-16(27-12-15-6-4-3-5-7-15)11-14(2)19(13)22-23(25)20-17-8-9-18(28-17)21(20)24(22)26/h3-11,17-18,20-22H,12H2,1-2H3/t17-,18+,20-,21+,22?
InChIKeyPLOIJTOCPLVPQT-YBQSVFPOSA-N
MW374.44 g/mol
LogP3.69
Rot. Bonds4

About (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 66709748) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID66709748
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name(1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(OCc2ccccc2)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C24H22O4/c1-13-10-16(27-12-15-6-4-3-5-7-15)11-14(2)19(13)22-23(25)20-17-8-9-18(28-17)21(20)24(22)26/h3-11,17-18,20-22H,12H2,1-2H3/t17-,18+,20-,21+,22?
InChIKeyPLOIJTOCPLVPQT-YBQSVFPOSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7S)-4-[4-(4-bromo-2-fluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 49765386
(1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58061451
(1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58061548
(1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58061554
(1R,2R,6S,7S)-4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070818
(1R,2R,6S,7S)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070846
(1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070857
(1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070860
[(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 58070870
(1R,2R,6S,7S)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070881
5-(3-Fluoropropoxy)-5'-methoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one
CID 67984303
(1S,2R,6S,7R)-4-[4-(2-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68058288

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 66709748) is (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(OCc2ccccc2)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PLOIJTOCPLVPQT-YBQSVFPOSA-N. The full InChI is InChI=1S/C24H22O4/c1-13-10-16(27-12-15-6-4-3-5-7-15)11-14(2)19(13)22-23(25)20-17-8-9-18(28-17)21(20)24(22)26/h3-11,17-18,20-22H,12H2,1-2H3/t17-,18+,20-,21+,22?.
What are the key properties of (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 374.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 66709748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).