12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione

C34H26O4 — CID 101228418

IUPAC12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione
SMILESCC(C)c1ccc2c(c1)C(=O)c1ccc3c4c1C21OOC4(c2ccc(C(C)C)cc2C3=O)c2ccccc21
InChIInChI=1S/C34H26O4/c1-17(2)19-9-13-25-23(15-19)31(35)21-11-12-22-30-29(21)33(25)27-7-5-6-8-28(27)34(30,38-37-33)26-14-10-20(18(3)4)16-24(26)32(22)36/h5-18H,1-4H3
InChIKeyKXMJRLACBFVVAX-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.88
Rot. Bonds2

About 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione

12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione (PubChem CID 101228418) has the molecular formula C34H26O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione.

Molecular Properties

Compound Name12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione
PubChem CID101228418
Molecular FormulaC34H26O4
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione
SMILESCC(C)c1ccc2c(c1)C(=O)c1ccc3c4c1C21OOC4(c2ccc(C(C)C)cc2C3=O)c2ccccc21
InChIInChI=1S/C34H26O4/c1-17(2)19-9-13-25-23(15-19)31(35)21-11-12-22-30-29(21)33(25)27-7-5-6-8-28(27)34(30,38-37-33)26-14-10-20(18(3)4)16-24(26)32(22)36/h5-18H,1-4H3
InChIKeyKXMJRLACBFVVAX-UHFFFAOYSA-N
XLogP6.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione 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

27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione
CID 14969318
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
CID 132991801
CID 132991801
3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 134168396
5-methyl-16-propan-2-ylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-8,13-dione
CID 89104255
2',7'-dihydroxy-6-propan-2-ylspiro[2-benzofuran-3,10'-9H-anthracene]-1-one
CID 135141455
3,3-dimethyl-6-propan-2-yl-2H-inden-1-one
CID 79837737
6'-propan-2-ylspiro[1,2-dihydroindene-3,3'-2H-indene]-1'-one
CID 135036043
1',3-di(propan-2-yl)-9,9'-spirobi[fluorene];1,6-di(propan-2-yl)-9,9'-spirobi[fluorene];1',8'-di(propan-2-yl)-9,9'-spirobi[fluorene];2,6-di(propan-2-yl)-9,9'-spirobi[fluorene];2',7'-di(propan-2-yl)-9,9'-spirobi[fluorene];3,3'-di(propan-2-yl)-9,9'-spirobi[fluorene];3,6-di(propan-2-yl)-9,9'-spirobi[fluorene]
CID 159493232
4b,9b-diamino-7-propan-2-ylindeno[1,2-b][1]benzofuran-10-one
CID 90097750
1-fluoro-4b,9b-dihydroxy-7-propan-2-ylindeno[1,2-b][1]benzofuran-10-one
CID 86716900
4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one
CID 164878038

Frequently Asked Questions

What is the IUPAC name of 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione?
The IUPAC name of 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione (CID 101228418) is 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione.
What is the SMILES notation for 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione?
The canonical SMILES for 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione is CC(C)c1ccc2c(c1)C(=O)c1ccc3c4c1C21OOC4(c2ccc(C(C)C)cc2C3=O)c2ccccc21.
What is the InChIKey of 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione?
The InChIKey is KXMJRLACBFVVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O4/c1-17(2)19-9-13-25-23(15-19)31(35)21-11-12-22-30-29(21)33(25)27-7-5-6-8-28(27)34(30,38-37-33)26-14-10-20(18(3)4)16-24(26)32(22)36/h5-18H,1-4H3.
What are the key properties of 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione?
12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione has a molecular weight of 498.58 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione is sourced from PubChem (CID 101228418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).