(10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione

C21H26O4 — CID 174192875

IUPAC(10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione
SMILESCC(C)C1CC2(C=CC[C@H]1c1ccccc1)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C21H26O4/c1-14(2)17-13-21(18(22)24-20(3,4)25-19(21)23)12-8-11-16(17)15-9-6-5-7-10-15/h5-10,12,14,16-17H,11,13H2,1-4H3/t16-,17?/m0/s1
InChIKeyGEPOLAXJPHFEGU-BHWOMJMDSA-N
MW342.44 g/mol
LogP4.21
Rot. Bonds2

About (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione

(10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione (PubChem CID 174192875) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione.

Molecular Properties

Compound Name(10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione
PubChem CID174192875
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione
SMILESCC(C)C1CC2(C=CC[C@H]1c1ccccc1)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C21H26O4/c1-14(2)17-13-21(18(22)24-20(3,4)25-19(21)23)12-8-11-16(17)15-9-6-5-7-10-15/h5-10,12,14,16-17H,11,13H2,1-4H3/t16-,17?/m0/s1
InChIKeyGEPOLAXJPHFEGU-BHWOMJMDSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione?
The IUPAC name of (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione (CID 174192875) is (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione.
What is the SMILES notation for (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione?
The canonical SMILES for (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione is CC(C)C1CC2(C=CC[C@H]1c1ccccc1)C(=O)OC(C)(C)OC2=O.
What is the InChIKey of (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione?
The InChIKey is GEPOLAXJPHFEGU-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H26O4/c1-14(2)17-13-21(18(22)24-20(3,4)25-19(21)23)12-8-11-16(17)15-9-6-5-7-10-15/h5-10,12,14,16-17H,11,13H2,1-4H3/t16-,17?/m0/s1.
What are the key properties of (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione?
(10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione has a molecular weight of 342.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione is sourced from PubChem (CID 174192875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).