5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one

C15H18O4 — CID 20789736

IUPAC5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
SMILESCC1(C)OC(=O)CC12CC1OC2C2C3C=CC(O3)C12
InChIInChI=1S/C15H18O4/c1-14(2)15(6-10(16)19-14)5-9-11-7-3-4-8(17-7)12(11)13(15)18-9/h3-4,7-9,11-13H,5-6H2,1-2H3
InChIKeySDHNKCVPKHOYMR-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.44
Rot. Bonds

About 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one

5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one (PubChem CID 20789736) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one.

Molecular Properties

Compound Name5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
PubChem CID20789736
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
SMILESCC1(C)OC(=O)CC12CC1OC2C2C3C=CC(O3)C12
InChIInChI=1S/C15H18O4/c1-14(2)15(6-10(16)19-14)5-9-11-7-3-4-8(17-7)12(11)13(15)18-9/h3-4,7-9,11-13H,5-6H2,1-2H3
InChIKeySDHNKCVPKHOYMR-UHFFFAOYSA-N
XLogP1.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5',5',6-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 20789692
4,4,5,5-tetramethyloxolan-2-one
CID 547832
(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 139055732
2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 159846951
(4R)-4-(dichloromethyl)-4-methyloxetan-2-one
CID 131848322
(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
(2R,4S,5S,6R)-5,9,10,10-tetramethyl-9-trimethylsilyloxy-3,11-dioxatetracyclo[4.4.3.01,6.02,4]tridecane-8,12-dione
CID 166448822
4,5,5,6,6-pentamethyloxan-2-one
CID 134335471
(1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
CID 23255402
(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 124542857
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152

Frequently Asked Questions

What is the IUPAC name of 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one?
The IUPAC name of 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one (CID 20789736) is 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one.
What is the SMILES notation for 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one?
The canonical SMILES for 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one is CC1(C)OC(=O)CC12CC1OC2C2C3C=CC(O3)C12.
What is the InChIKey of 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one?
The InChIKey is SDHNKCVPKHOYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-14(2)15(6-10(16)19-14)5-9-11-7-3-4-8(17-7)12(11)13(15)18-9/h3-4,7-9,11-13H,5-6H2,1-2H3.
What are the key properties of 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one?
5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one has a molecular weight of 262.30 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5'-dimethylspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one is sourced from PubChem (CID 20789736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).