(14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one

C24H26O3 — CID 163756950

IUPAC(14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one
SMILESCC(C)(C)C1OC(C(C)(C)C)c2c3oc(c21)C1=Cc2ccccc2C(=O)C13
InChIInChI=1S/C24H26O3/c1-23(2,3)21-16-17(22(27-21)24(4,5)6)20-15-14(19(16)26-20)11-12-9-7-8-10-13(12)18(15)25/h7-11,15,21-22H,1-6H3
InChIKeyLUXBMLRHZMMNLB-UHFFFAOYSA-N
MW362.47 g/mol
LogP6.32
Rot. Bonds

About (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one

(14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one (PubChem CID 163756950) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one.

Molecular Properties

Compound Name(14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one
PubChem CID163756950
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name(14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one
SMILESCC(C)(C)C1OC(C(C)(C)C)c2c3oc(c21)C1=Cc2ccccc2C(=O)C13
InChIInChI=1S/C24H26O3/c1-23(2,3)21-16-17(22(27-21)24(4,5)6)20-15-14(19(16)26-20)11-12-9-7-8-10-13(12)18(15)25/h7-11,15,21-22H,1-6H3
InChIKeyLUXBMLRHZMMNLB-UHFFFAOYSA-N
XLogP6.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-1-oxo-2H-naphthalene-2-carbaldehyde
CID 173063518
2-tert-butylindene-1,3-dione
CID 10081566
3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one
CID 12662065
3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
CID 123539501
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one
CID 130653450
bicyclo[4.2.0]octa-1,3,5,7-tetraen-7-amine;hydrochloride
CID 18627824
(2R,3R)-3-hydroxy-2-methyl-2,3-dihydroinden-1-one
CID 10534997
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
(2S)-2-methyl-2H-chromene-3-carbaldehyde
CID 907603
(2R)-2-methyl-2H-chromene-3-carbaldehyde
CID 907604
(2S,6R)-2-tert-butyl-6-phenylmorpholin-3-one
CID 69328798

Frequently Asked Questions

What is the IUPAC name of (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one?
The IUPAC name of (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one (CID 163756950) is (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one.
What is the SMILES notation for (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one?
The canonical SMILES for (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one is CC(C)(C)C1OC(C(C)(C)C)c2c3oc(c21)C1=Cc2ccccc2C(=O)C13.
What is the InChIKey of (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one?
The InChIKey is LUXBMLRHZMMNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-23(2,3)21-16-17(22(27-21)24(4,5)6)20-15-14(19(16)26-20)11-12-9-7-8-10-13(12)18(15)25/h7-11,15,21-22H,1-6H3.
What are the key properties of (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one?
(14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one has a molecular weight of 362.47 g/mol, XLogP of 6.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-14,16-ditert-butyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-1(17),4,6,8,10,12-hexaen-3-one is sourced from PubChem (CID 163756950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).