carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one

C25H32O6 — CID 123187896

IUPACcarbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
SMILESCc1ccc(C)c2c1/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\C[C@H](C)OC2=O.O=C=O
InChIInChI=1S/C24H32O4.CO2/c1-15-13-14-16(2)21-19(15)11-8-12-20-22(28-24(5,6)27-20)17(3)9-7-10-18(4)26-23(21)25;2-1-3/h7-9,11,13-14,17-18,20,22H,10,12H2,1-6H3;/b9-7-,11-8+;/t17?,18-,20-,22+;/m0./s1
InChIKeyDEFONHXPHGMTDG-RVTPNCDZSA-N
MW428.53 g/mol
LogP4.78
Rot. Bonds

About carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one

carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one (PubChem CID 123187896) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one.

Molecular Properties

Compound Namecarbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
PubChem CID123187896
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Namecarbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
SMILESCc1ccc(C)c2c1/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\C[C@H](C)OC2=O.O=C=O
InChIInChI=1S/C24H32O4.CO2/c1-15-13-14-16(2)21-19(15)11-8-12-20-22(28-24(5,6)27-20)17(3)9-7-10-18(4)26-23(21)25;2-1-3/h7-9,11,13-14,17-18,20,22H,10,12H2,1-6H3;/b9-7-,11-8+;/t17?,18-,20-,22+;/m0./s1
InChIKeyDEFONHXPHGMTDG-RVTPNCDZSA-N
XLogP4.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one with MolForge

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Related Compounds

(2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 90865734
(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one
CID 159352234
ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane
CID 158787996
(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 58304439
(6S,10S,12Z,15S)-8,8,15,19,21-pentamethyl-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(22),12,18,20-tetraene-11,17-dione
CID 58304724
(2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
CID 59466923
(2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-2,11,19-triene-10,16-dione;toluene;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 157086979
(11Z)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-10,16-dione
CID 71100309
[(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate
CID 59467121
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 58304869
(2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol
CID 58304940
(2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
CID 71100355

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The IUPAC name of carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one (CID 123187896) is carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one.
What is the SMILES notation for carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The canonical SMILES for carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one is Cc1ccc(C)c2c1/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\C[C@H](C)OC2=O.O=C=O.
What is the InChIKey of carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The InChIKey is DEFONHXPHGMTDG-RVTPNCDZSA-N. The full InChI is InChI=1S/C24H32O4.CO2/c1-15-13-14-16(2)21-19(15)11-8-12-20-22(28-24(5,6)27-20)17(3)9-7-10-18(4)26-23(21)25;2-1-3/h7-9,11,13-14,17-18,20,22H,10,12H2,1-6H3;/b9-7-,11-8+;/t17?,18-,20-,22+;/m0./s1.
What are the key properties of carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one has a molecular weight of 428.53 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one is sourced from PubChem (CID 123187896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).