10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione

C27H29ClO4 — CID 123311002

IUPAC10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
SMILESCc1cc(C)c(C2C(=O)OC3(CCC4(CCCO4)CC3)C2=O)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClO4/c1-16-15-17(2)22(18(3)21(16)19-5-7-20(28)8-6-19)23-24(29)27(32-25(23)30)12-10-26(11-13-27)9-4-14-31-26/h5-8,15,23H,4,9-14H2,1-3H3
InChIKeyFUZFNAXLWMVVNQ-UHFFFAOYSA-N
MW452.98 g/mol
LogP6.00
Rot. Bonds2

About 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione

10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione (PubChem CID 123311002) has the molecular formula C27H29ClO4 and a molecular weight of 452.98 g/mol. Its IUPAC name is 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione.

Molecular Properties

Compound Name10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
PubChem CID123311002
Molecular FormulaC27H29ClO4
Molecular Weight452.98 g/mol
Exact Mass452.18
IUPAC Name10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
SMILESCc1cc(C)c(C2C(=O)OC3(CCC4(CCCO4)CC3)C2=O)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClO4/c1-16-15-17(2)22(18(3)21(16)19-5-7-20(28)8-6-19)23-24(29)27(32-25(23)30)12-10-26(11-13-27)9-4-14-31-26/h5-8,15,23H,4,9-14H2,1-3H3
InChIKeyFUZFNAXLWMVVNQ-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
CID 53357361
10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one
CID 87941926
3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione
CID 53357091
3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 91051989
N-[5-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]-2-methylphenyl]acetamide
CID 91579459
6,8,9,12-tetramethyl-2,11,13-trioxatetracyclo[12.2.2.11,4.05,10]nonadeca-5,7,9-triene-3,19-dione
CID 141235989
10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one
CID 143752811
3-(2,3-dichloro-6-methylphenyl)-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
CID 91192432
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90903586
8-(4-chlorophenyl)-1,7,9-trioxaspiro[4.5]decane
CID 134094478
3-(2-chlorophenyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 54310651
3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione
CID 90823705

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione?
The IUPAC name of 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione (CID 123311002) is 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione.
What is the SMILES notation for 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione?
The canonical SMILES for 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione is Cc1cc(C)c(C2C(=O)OC3(CCC4(CCCO4)CC3)C2=O)c(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione?
The InChIKey is FUZFNAXLWMVVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO4/c1-16-15-17(2)22(18(3)21(16)19-5-7-20(28)8-6-19)23-24(29)27(32-25(23)30)12-10-26(11-13-27)9-4-14-31-26/h5-8,15,23H,4,9-14H2,1-3H3.
What are the key properties of 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione?
10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione has a molecular weight of 452.98 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione is sourced from PubChem (CID 123311002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).