10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one

C27H29ClO4 — CID 87941926

IUPAC10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one
SMILESCc1cc(C)c(-c2ccc(Cl)cc2)c(C)c1C1=C(O)C2(CCC3(CCCO3)CC2)OC1=O
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/h5-8,15,29H,4,9-14H2,1-3H3
InChIKeyRORMHRLYHZKBME-UHFFFAOYSA-N
MW452.98 g/mol
LogP6.62
Rot. Bonds2

About 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one

10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one (PubChem CID 87941926) 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]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one.

Molecular Properties

Compound Name10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one
PubChem CID87941926
Molecular FormulaC27H29ClO4
Molecular Weight452.98 g/mol
Exact Mass452.18
IUPAC Name10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one
SMILESCc1cc(C)c(-c2ccc(Cl)cc2)c(C)c1C1=C(O)C2(CCC3(CCCO3)CC2)OC1=O
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/h5-8,15,29H,4,9-14H2,1-3H3
InChIKeyRORMHRLYHZKBME-UHFFFAOYSA-N
XLogP6.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one?
The IUPAC name of 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one (CID 87941926) is 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one.
What is the SMILES notation for 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one?
The canonical SMILES for 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one is Cc1cc(C)c(-c2ccc(Cl)cc2)c(C)c1C1=C(O)C2(CCC3(CCCO3)CC2)OC1=O.
What is the InChIKey of 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one?
The InChIKey is RORMHRLYHZKBME-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/h5-8,15,29H,4,9-14H2,1-3H3.
What are the key properties of 10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one?
10-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one has a molecular weight of 452.98 g/mol, XLogP of 6.62, 2 rotatable bonds, 1 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]-9-hydroxy-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-11-one is sourced from PubChem (CID 87941926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).